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Structure for peptidase A01.004: BACE1 g.p. (Homo sapiens)

Summary Gene structure Alignment Tree Sequences Sequence features Distribution Structure Literature Substrates Pharma

 

PDB Organism Resolution Comment
1FKN_A Homo sapiens 1.90 Å protease domain; complex with Glu-Val-Asn-leucinol-2-methyl-propionyl-Ala-Glu-Phe inhibitor
One monomer of the dimer is shown. Active site residues are shown in ball-and-stick representation: Asp93 and Asp289 in pink, and Tyr132 in green. The peptide inhibitor OM99-2 is shown in grey in ball-and-stick representation.
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TERTIARY STRUCTURE DATA
Comment Resolution PDB PDBe SCOP CATH PDBSum Proteopedia Reference
Homo sapiens
protease domain; complex with Glu-Val-Asn-leucinol-2-methyl-propionyl-Ala-Glu-Phe inhibitor 1.90 Å 1FKN 1FKN 1FKN 1FKN 1FKN 1FKN Hong et al., 2000
complex with inhibitor OM00-3 2.10 Å 1M4H 1M4H 1M4H 1M4H 1M4H 1M4H Hong et al., 2002
unbound catalytic domain 2.00 Å 1SGZ 1SGZ 1SGZ 1SGZ 1SGZ 1SGZ Hong & Tang, 2004
complex with inhibitor 1.80 Å 1TQF 1TQF 1TQF 1TQF 1TQF 1TQF
mature  peptidase 1.75 Å 1W50 1W50 1W50 1W50 1W50 1W50 Patel et al., 2004
complex with 3-[((1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propylamino)(hydroxy)methyl]-N,N-dipropylbenzamide 2.55 Å 1W51 1W51 1W51 1W51 1W51 1W51 Patel et al., 2004
complex with nvp-aur200 2.05 Å 1YM2 1YM2 1YM2 1YM2 1YM2 1YM2
complex with nvp-amk640 2.25 Å 1YM4 1YM4 1YM4 1YM4 1YM4 1YM4
complex with inhibitor 1.70 Å 2B8L 2B8L 2B8L 2B8L 2B8L 2B8L
complex with l- l000430,469 1.80 Å 2B8V 2B8V 2B8V 2B8V 2B8V 2B8V
complex with axq093, a macrocyclic inhibitor 2.11 Å 2F3E 2F3E 2F3E 2F3E 2F3E 2F3E
complex with bdf488, a macrocyclic inhibitor 2.30 Å 2F3F 2F3F 2F3F 2F3F 2F3F 2F3F
complex with inhibitor 2.50 Å 2HIZ 2HIZ 2HIZ 2HIZ 2HIZ 2HIZ
complex with inhibitor 1.80 Å 2IRZ 2IRZ 2IRZ 2IRZ 2IRZ 2IRZ
complex with inhibitor 2.20 Å 2IS0 2IS0 2IS0 2IS0 2IS0 2IS0
complex with inhibitor 1.80 Å 2NTR 2NTR 2NTR 2NTR 2NTR 2NTR
complex with inhibitor 1.80 Å 2OAH 2OAH 2OAH 2OAH 2OAH 2OAH
complex with isophthalamide s2 hydroxyethylamine inhibitor 2.50 Å 2P83 2P83 2P83 2P83 2P83 2P83
complex with inhibitor 1.80 Å 2P8H 2P8H 2P8H 2P8H 2P8H 2P8H
complex with inhibitor 2.00 Å 2PH6 2PH6 2PH6 2PH6 2PH6 2PH6
complex with inhibitor 1.70 Å 2PH8 2PH8 2PH8 2PH8 2PH8 2PH8
complex with compound 1 2.40 Å 2Q11 2Q11 2Q11 2Q11 2Q11 2Q11
complex with compound 3a 2.40 Å 2Q15 2Q15 2Q15 2Q15 2Q15 2Q15
complex with compound 1 2.60 Å 2QU2 2QU2 2QU2 2QU2 2QU2 2QU2
complex with compound 2 2.00 Å 2QU3 2QU3 2QU3 2QU3 2QU3 2QU3
complex with i21 1.80 Å 2QZK 2QZK 2QZK 2QZK 2QZK 2QZK
complex with ixs 1.80 Å 2QZL 2QZL 2QZL 2QZL 2QZL 2QZL
human bace-1 in complex with n-((1s,2r)-1-benzyl-2-hydroxy-3-((1,1,5- trimethylhexyl)amino)propyl)-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl) benzamide 1.90 Å 2VIE 2VIE 2VIE 2VIE 2VIE 2VIE
complex with 3-(1,1-dioxidotetrahydro-2h-1,2-thiazin- 2-yl)-5-(ethylamino)-n-((1s,2r)-2-hydroxy-1-(phenylmethyl)-3-(1,2,3, 4- tetrahydro-1-naphthalenylamino)propyl)benzamide 1.60 Å 2VIJ 2VIJ 2VIJ 2VIJ 2VIJ 2VIJ
complex with n-((1s,2r)-3-(((1s)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3- (pentylsulfonyl)benzamide 1.82 Å 2VIY 2VIY 2VIY 2VIY 2VIY 2VIY
complex with n-((1s,2r)-3-(((1s)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(2- oxo- 1-pyrrolidinyl)-5-(propyloxy)benzamide 1.60 Å 2VIZ 2VIZ 2VIZ 2VIZ 2VIZ 2VIZ
complex with n-((1s,2r)-3-(((1s)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3- (ethylamino)-5-(2-oxo-1-pyrrolidinyl)benzamide 1.80 Å 2VJ6 2VJ6 2VJ6 2VJ6 2VJ6 2VJ6
human bace-1 in complex with 3-(ethylamino)-n-((1s,2r)-2-hydroxy-1- (phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-5-(2-oxo-1-pyrrolidinyl)benzamide 1.60 Å 2VJ7 2VJ7 2VJ7 2VJ7 2VJ7 2VJ7
human bace-1 in complex with n-((1s,2r)-3-(cyclohexylamino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl) benzamide 1.60 Å 2VJ9 2VJ9 2VJ9 2VJ9 2VJ9 2VJ9
human bace-1 in complex with 3-(1,1-dioxidotetrahydro-2h-1,2-thiazin- 2-yl)-5-(ethylamino)-n-((1s,2r)-2-hydroxy-1-(phenylmethyl)-3-(((3- (trifluoromethyl)phenyl)methyl)amino)propyl)benzamide 1.79 Å 2VNM 2VNM 2VNM 2VNM 2VNM 2VNM
human bace-1 in complex with 7-ethyl-n-((1s,2r)-2-hydroxy-1- (phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-1-methyl-3,4-dihydro-1h-(1,2,5)thiadiazepino(3,4,5-hi)indole-9- carboxamide 2,2-dioxide 1.87 Å 2VNN 2VNN 2VNN 2VNN 2VNN 2VNN
human bace-1 in complex with 1-ethyl-n-((1s,2r)-2-hydroxy-3-(((3- (methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-4-(2-oxo-1- pyrrolidinyl)-1h-indole-6-carboxamide 1.70 Å 2WEZ 2WEZ 2WEZ 2WEZ 2WEZ 2WEZ
human bace-1 in complex with 4-ethyl-n-((1s,2r)-2-hydroxy-1- (phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-8-(2-oxo-1-pyrrolidinyl)-6-quinolinecarboxamide 1.60 Å 2WF0 2WF0 2WF0 2WF0 2WF0 2WF0
human bace-1 in complex with 7-ethyl-n-((1s,2r)-2-hydroxy-3-(((3- (methyloxy)phenyl(methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-3,4-dihydro-1h-(1,2,5)thiadiazepino(3,4,5-hi)indole-9-carboxamide 2,2- dioxide 1.60 Å 2WF1 2WF1 2WF1 2WF1 2WF1 2WF1
human bace-1 in complex with 8-ethyl-n-((1s,2r)-2-hydroxy-3-(((3- (methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-3,4,7, 8-tetrahydro-1h,6h-(1,2,5)thiadiazepino(5,4,3-de)quinoxaline-10- carboxamide 2,2-dioxide 1.80 Å 2WF2 2WF2 2WF2 2WF2 2WF2 2WF2
human bace-1 in complex with 6-(ethylamino)-n-((1s,2r)-2-hydroxy-3- (((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-1- methyl-1, 3,4,5-tetrahydro-2,1-benzothiazepine-8-carboxamide 2,2- dioxide 2.08 Å 2WF3 2WF3 2WF3 2WF3 2WF3 2WF3
human bace-1 in complex with 6-ethyl-1-methyl-n-((1s)-2-oxo-1- (phenylmethyl)-3-(tetrahydro-2h-pyran-4-ylamino)propyl)-1,3,4,6- tetrahydro(1,2)thiazepino(5,4,3-cd)indole-8-carboxamide 2,2-dioxide 1.80 Å 2WF4 2WF4 2WF4 2WF4 2WF4 2WF4
human bace-1 in complex with n-((1s,2r)-3-(((1s)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3- ((methylsulfonyl)(phenyl)amino)benzamide 1.73 Å 2XFI 2XFI 2XFI 2XFI 2XFI 2XFI
human bace-1 in complex with n-((1s,2r)-3-(((1s)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3- (ethylamino)-5-(2-oxo-1-pyrrolidinyl)benzamide 1.80 Å 2XFJ 2XFJ 2XFJ 2XFJ 2XFJ 2XFJ
human bace-1 in complex with n-((1s,2r)-3-(((1s)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3- (ethylamino)-5-((methylsulfonyl)(phenyl)amino)benzamide 1.80 Å 2XFK 2XFK 2XFK 2XFK 2XFK 2XFK
complex with compound 3.b.10 2.00 Å 2ZDZ 2ZDZ 2ZDZ 2ZDZ 2ZDZ 2ZDZ
complex with compound 6g 2.20 Å 2ZE1 2ZE1 2ZE1 2ZE1 2ZE1 2ZE1
complex with inhibitor OM99-2 at pH 5.0 2.50 Å 2ZHR 2ZHR 2ZHR 2ZHR 2ZHR 2ZHR Shimizu et al., 2008
at pH 4.0 2.70 Å 2ZHS 2ZHS 2ZHS 2ZHS 2ZHS 2ZHS Shimizu et al., 2008
at pH 4.5 2.35 Å 2ZHT 2ZHT 2ZHT 2ZHT 2ZHT 2ZHT Shimizu et al., 2008
at pH 5.0 2.40 Å 2ZHU 2ZHU 2ZHU 2ZHU 2ZHU 2ZHU Shimizu et al., 2008
at pH 7.0 1.85 Å 2ZHV 2ZHV 2ZHV 2ZHV 2ZHV 2ZHV Shimizu et al., 2008
catalytic domain; complex with 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(3-mercapto-propyl)-amide 3.00 Å 2ZJK 2ZJK 2ZJK 2ZJK 2ZJK 2ZJK
catalytic domain; complex with n-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)- piperidin-4-yl]-2-(4-sulfamoyl-phenoxy)-acetamide 1.90 Å 2ZJM 2ZJM 2ZJM 2ZJM 2ZJM 2ZJM
catalytic domain; complex with n-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)- piperidin-4-yl]-2-(2-methyl-4-sulfamoyl-phenoxy)-acetamide 2.70 Å 2ZJN 2ZJN 2ZJN 2ZJN 2ZJN 2ZJN
complex with compound 1 2.30 Å 3BRA 3BRA 3BRA 3BRA 3BRA 3BRA
complex with compound 2 2.30 Å 3BUF 3BUF 3BUF 3BUF 3BUF 3BUF
complex with compound 3 2.50 Å 3BUG 3BUG 3BUG 3BUG 3BUG 3BUG
complex with compound 4 2.30 Å 3BUH 3BUH 3BUH 3BUH 3BUH 3BUH
complex with statine-based inhibitor 2.60 Å 3DM6 3DM6 3DM6 3DM6 3DM6 3DM6
complex with nvp-afj144 1.97 Å 3DUY 3DUY 3DUY 3DUY 3DUY 3DUY
complex with nvp-arv999 2.10 Å 3DV1 3DV1 3DV1 3DV1 3DV1 3DV1
complex with nvp-bav544 2.10 Å 3DV5 3DV5 3DV5 3DV5 3DV5 3DV5
complex with inhibitor 2.10 Å 3EXO 3EXO 3EXO 3EXO 3EXO 3EXO
complex with spiropiperdine iminohydantoin inhibitor 1.90 Å 3FKT 3FKT 3FKT 3FKT 3FKT 3FKT
discovery of aminoheterocycles as a novel beta-secretase inhibitor class 2.70 Å 3H0B 3H0B 3H0B 3H0B 3H0B 3H0B
complex with ev0 2.26 Å 3HVG 3HVG 3HVG 3HVG 3HVG 3HVG
complex with ligand ev2 2.48 Å 3HW1 3HW1 3HW1 3HW1 3HW1 3HW1
potent beta-secretase 1 hydroxyethylene inhibitor 2.10 Å 3I25 3I25 3I25 3I25 3I25 3I25
complex with compound 3 2.24 Å 3IGB 3IGB 3IGB 3IGB 3IGB 3IGB
complex with compound 30 2.00 Å 3IN3 3IN3 3IN3 3IN3 3IN3 3IN3
complex with compound 38 2.30 Å 3IN4 3IN4 3IN4 3IN4 3IN4 3IN4
complex with the aminohydantoin compound 29 2.25 Å 3IND 3IND 3IND 3IND 3IND 3IND
complex with the aminohydantoin compound s-34 2.00 Å 3INE 3INE 3INE 3INE 3INE 3INE
complex with the aminohydantoin compound 37 1.85 Å 3INF 3INF 3INF 3INF 3INF 3INF
complex with the aminohydantoin compound r-58 1.80 Å 3INH 3INH 3INH 3INH 3INH 3INH
potent beta-secretase 1 inhibitor 2.50 Å 3IXK 3IXK 3IXK 3IXK 3IXK 3IXK
human bace-1 complex with nb-216 2.12 Å 3K5C 3K5C 3K5C 3K5C 3K5C 3K5C
complex with ahm178 2.90 Å 3K5D 3K5D 3K5D 3K5D 3K5D 3K5D
human bace-1 complex with ayh011 2.25 Å 3K5F 3K5F 3K5F 3K5F 3K5F 3K5F
human bace-1 complex with bjc060 2.00 Å 3K5G 3K5G 3K5G 3K5G 3K5G 3K5G
complex with a norstatine type inhibitor 2.60 Å 3KYR 3KYR 3KYR 3KYR 3KYR 3KYR
complex with the aminopyridine compound 44 2.10 Å 3L38 3L38 3L38 3L38 3L38 3L38
complex with the aminopyridine compound 32 2.36 Å 3L3A 3L3A 3L3A 3L3A 3L3A 3L3A
complex with sch589432 1.80 Å 3L58 3L58 3L58 3L58 3L58 3L58
complex with sch710413 2.00 Å 3L59 3L59 3L59 3L59 3L59 3L59
complex with sch713601 1.80 Å 3L5B 3L5B 3L5B 3L5B 3L5B 3L5B
complex with sch723871 1.80 Å 3L5C 3L5C 3L5C 3L5C 3L5C 3L5C
complex with sch723873 1.75 Å 3L5D 3L5D 3L5D 3L5D 3L5D 3L5D
complex with sch736062 1.53 Å 3L5E 3L5E 3L5E 3L5E 3L5E 3L5E
complex with sch736201 1.70 Å 3L5F 3L5F 3L5F 3L5F 3L5F 3L5F
complex with the aminohydantoin compound 4g 2.10 Å 3LHG 3LHG 3LHG 3LHG 3LHG 3LHG
complex with sch745132 2.05 Å 3LPI 3LPI 3LPI 3LPI 3LPI 3LPI
complex with sch743641 1.79 Å 3LPJ 3LPJ 3LPJ 3LPJ 3LPJ 3LPJ
complex with sch747123 1.93 Å 3LPK 3LPK 3LPK 3LPK 3LPK 3LPK
complex with inhibitor 1.80 Å 3MSJ 3MSJ 3MSJ 3MSJ 3MSJ 3MSJ
fragment based discovery and optimisation of bace-1 inhibitors 2.00 Å 3MSK 3MSK 3MSK 3MSK 3MSK 3MSK
fragment based discovery and optimisation of bace-1 inhibitors 2.40 Å 3MSL 3MSL 3MSL 3MSL 3MSL 3MSL
complex with bms-655295 aka n~3~-((1s,2r)-1- benzyl-2-hydroxy-3-((3- methoxybenzyl)amino)propyl)-n~1~, n~1~-dibutyl-1h-indole-1,3- dicarboxamide 2.10 Å 3OHF 3OHF 3OHF 3OHF 3OHF 3OHF
complex with bms-681889 aka n~1~-butyl-5-cyano- n~3~-((1s,2r)-1-(3,5- difluorobenzyl)-2-hydroxy-3-((3- methoxybenzyl)amino)propyl)-n~1~- methyl-1h-indole-1,3- dicarboxamide 2.01 Å 3OHH 3OHH 3OHH 3OHH 3OHH 3OHH
complex with the aminohydantoin compound 102 1.80 Å 3OOZ 3OOZ 3OOZ 3OOZ 3OOZ 3OOZ
complex with bfg356 2.40 Å 3PI5 3PI5 3PI5 3PI5 3PI5 3PI5
structure based design, synthesis and sar of cyclic hydroxyethylamine (hea) bace-1 inhibitors 2.24 Å 3QBH 3QBH 3QBH 3QBH 3QBH 3QBH
design and synthesis of hydroxyethylamine (hea) bace-1 inhibitors: prime side chromane-containing inhibitors 2.30 Å 3QI1 3QI1 3QI1 3QI1 3QI1 3QI1
complex with bms-693391 aka (2s)-2-((3r)-3-acetamido-3-isobutyl-2-oxo-1- pyrrolidinyl)-n-((1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-2-((2r,4r)-4-propoxy-2-pyrrolidinyl)ethyl)-4-phenylbutanamide 2.53 Å 3R2F 3R2F 3R2F 3R2F 3R2F 3R2F
complex with 3-(2- aminoquinolin-3-yl)-n-(cyclohexylmethyl)propanamide 2.30 Å 3RU1 3RU1 3RU1 3RU1 3RU1 3RU1
complex with 2-((2-amino-6-o- tolylquinolin-3-yl)methyl)-n-(cyclohexylmethyl)pentanamide 2.65 Å 3RVI 3RVI 3RVI 3RVI 3RVI 3RVI
fragment based discovery and optimisation of bace-1 inhibitors 2.60 Å 3S2O 3S2O 3S2O 3S2O 3S2O 3S2O
pyrazolyl and thienyl aminohydantoins as potent bace1 inhibitors 2.16 Å 3S7L 3S7L 3S7L 3S7L 3S7L 3S7L
pyrazolyl and thienyl aminohydantoins as potent bace1 inhibitors 2.20 Å 3S7M 3S7M 3S7M 3S7M 3S7M 3S7M
complex with (2s)-2-((3s)-3-(acetylamino)-3-(butan-2-yl)-2-oxopyrrolidin-1- yl)-n-((2s,3r)-3-hydroxy-4-((3-methoxybenzyl)amino)-1-phenylbutan-2- yl)-4-phenylbutanamide 3.00 Å 3SKF 3SKF 3SKF 3SKF 3SKF 3SKF
complex with (2s)-2-((3r)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-n- ((1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-2-(1,2,3,4-tetrahydro-3- isoquinolinyl)ethyl)-4-phenylbutanamide 2.88 Å 3SKG 3SKG 3SKG 3SKG 3SKG 3SKG
apo form 1.61 Å 3TPJ 3TPJ 3TPJ 3TPJ 3TPJ 3TPJ
apo form 2.50 Å 3TPL 3TPL 3TPL 3TPL 3TPL 3TPL
complex with an inhibitor 1.60 Å 3TPP 3TPP 3TPP 3TPP 3TPP 3TPP
complex with an inhibitor 2.55 Å 3TPR 3TPR 3TPR 3TPR 3TPR 3TPR
rational design and synthesis of aminopiperazinones as beta secretase (bace) inhibitors 2.20 Å 3U6A 3U6A 3U6A 3U6A 3U6A 3U6A
complex with an inhibitor 1.77 Å 3UQP 3UQP 3UQP 3UQP 3UQP 3UQP
complex with an inhibitor 3.06 Å 3UQR 3UQR 3UQR 3UQR 3UQR 3UQR
complex with an inhibitor 1.70 Å 3UQU 3UQU 3UQU 3UQU 3UQU 3UQU
complex with an inhibitor 2.20 Å 3UQW 3UQW 3UQW 3UQW 3UQW 3UQW
complex with an inhibitor 1.70 Å 3UQX 3UQX 3UQX 3UQX 3UQX 3UQX
complex with nvp-avi326 1.52 Å 3VEU 3VEU 3VEU 3VEU 3VEU 3VEU
complex with nvp-bqq711 1.48 Å 3VF3 3VF3 3VF3 3VF3 3VF3 3VF3
complex with nvp-bur436, derived from a soaking experiment 1.77 Å 3VG1 3VG1 3VG1 3VG1 3VG1 3VG1
complex with 2-amino-3-methyl-6-((1s, 2r)-2-phenylcyclopropyl)pyrimidin-4(3h)-one 2.05 Å 3VV6 3VV6 3VV6 3VV6 3VV6 3VV6
complex with 2-amino-3,6- dimethyl-6-(2-phenylethyl)-3,4,5,6-tetrahydropyrimidin-4-one 2.25 Å 3WB4 3WB4 3WB4 3WB4 3WB4 3WB4
complex with (6s)-2-amino-3,6- dimethyl-6-[(1r,2r)-2-phenylcyclopropyl]-3,4,5,6-tetrahydropyrimidin-4-one 2.50 Å 3WB5 3WB5 3WB5 3WB5 3WB5 3WB5
complex with chemical ligand 1.74 Å 3ZMG 3ZMG 3ZMG 3ZMG 3ZMG 3ZMG
complex with chemical ligand 2.10 Å 3ZOV 3ZOV 3ZOV 3ZOV 3ZOV 3ZOV
complex with compound 14 1.75 Å 4ACU 4ACU 4ACU 4ACU 4ACU 4ACU
complex with compound 23 2.00 Å 4ACX 4ACX 4ACX 4ACX 4ACX 4ACX
design and synthesis of bace1 inhibitors with in vivo brain reduction of beta-amyloid peptides (compound 10) 1.79 Å 4AZY 4AZY 4AZY 4AZY 4AZY 4AZY
design and synthesis of bace1 inhibitors with in vivo brain reduction of beta-amyloid peptides (compound (r)-41) 1.83 Å 4B00 4B00 4B00 4B00 4B00 4B00
complex with azd3839 1.80 Å 4B05 4B05 4B05 4B05 4B05 4B05
new aminoimidazoles as bace-1 inhibitors: from rational design to ab- lowering in brain 1.95 Å 4B1C 4B1C 4B1C 4B1C 4B1C 4B1C
aminoimidazoles as bace-1 inhibitors: from de novo design to ab-lowering in brain 1.60 Å 4B70 4B70 4B70 4B70 4B70 4B70
aminoimidazoles as bace-1 inhibitors: from de novo design to ab-lowering in brain 1.60 Å 4B72 4B72 4B72 4B72 4B72 4B72
aminoimidazoles as bace-1 inhibitors: from de novo design to ab-lowering in brain 1.80 Å 4B77 4B77 4B77 4B77 4B77 4B77
aminoimidazoles as bace-1 inhibitors: from de novo design to ab-lowering in brain 1.50 Å 4B78 4B78 4B78 4B78 4B78 4B78
complex with chemical ligand 2.39 Å 4BEK 4BEK 4BEK 4BEK 4BEK 4BEK
complex with chemical ligand 2.30 Å 4BFD 4BFD 4BFD 4BFD 4BFD 4BFD
complex with nvp-bur436, derived from a co-crystallization experiment 2.40 Å 4D83 4D83 4D83 4D83 4D83 4D83
complex with nvp-bvi151 2.65 Å 4D85 4D85 4D85 4D85 4D85 4D85
complex with nvp-bxq490 1.70 Å 4D88 4D88 4D88 4D88 4D88 4D88
complex with nvp-bxd552, derived from a soaking experiment 1.65 Å 4D89 4D89 4D89 4D89 4D89 4D89
complex with nvp-bxd552, derived from a co-crystallization experiment 2.07 Å 4D8C 4D8C 4D8C 4D8C 4D8C 4D8C
complex with hydroxyethylamine inhibitor37 2.00 Å 4DI2 4DI2 4DI2 4DI2 4DI2 4DI2
complex with 2-imino-3-methyl-5,5-diphenylimidazolidin- 4-one 1.80 Å 4DJU 4DJU 4DJU 4DJU 4DJU 4DJU
complex with 2-imino-3-methyl-5-phenyl-5-(3-(pyridin-3- yl)phenyl)imidazolidin-4-one 1.90 Å 4DJW 4DJW 4DJW 4DJW 4DJW 4DJW
complex with 5-(3-(5-chloropyridin-3-yl)phenyl)-5- cyclopropyl-2-imino-3-methylimidazolidin-4-one 1.50 Å 4DJX 4DJX 4DJX 4DJX 4DJX 4DJX
complex with (r)-5-cyclopropyl-2-imino-3-methyl-5-(3-(5-(prop-1-yn-1-yl)pyridin-3-yl)phenyl)imidazolidin-4-one 1.86 Å 4DJY 4DJY 4DJY 4DJY 4DJY 4DJY
complex with a hea-macrocyclic type inhibitor 1.80 Å 4DPF 4DPF 4DPF 4DPF 4DPF 4DPF
complex with hea-macrocyclic inhibitor, mv078512 1.90 Å 4DPI 4DPI 4DPI 4DPI 4DPI 4DPI
complex with an inhibitor 2.08 Å 4DV9 4DV9 4DV9 4DV9 4DV9 4DV9
complex with an inhibitor 1.80 Å 4DVF 4DVF 4DVF 4DVF 4DVF 4DVF
design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors 1.80 Å 4EWO 4EWO 4EWO 4EWO 4EWO 4EWO
design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors 1.80 Å 4EXG 4EXG 4EXG 4EXG 4EXG 4EXG
complex with an inhibitor 1.76 Å 4FCO 4FCO 4FCO 4FCO 4FCO 4FCO
complex with an inhibitor 1.59 Å 4FGX 4FGX 4FGX 4FGX 4FGX 4FGX
complex with compound 14g 1.56 Å 4FM7 4FM7 4FM7 4FM7 4FM7 4FM7
complex with compound 12a 1.90 Å 4FM8 4FM8 4FM8 4FM8 4FM8 4FM8
complex with biarylspiro aminooxazoline 6 2.30 Å 4FRI 4FRI 4FRI 4FRI 4FRI 4FRI
complex with aminooxazoline xanthene 9l 1.95 Å 4FRJ 4FRJ 4FRJ 4FRJ 4FRJ 4FRJ
complex with aminooxazoline xanthene 11a 2.10 Å 4FRK 4FRK 4FRK 4FRK 4FRK 4FRK
complex with (s)-4-(3-chloro-5-(5-(prop-1-yn-1- yl)pyridin-3-yl)thiophen-2-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1h)-iminium 1.70 Å 4FRS 4FRS 4FRS 4FRS 4FRS 4FRS
complex with n-(n-(4-amino-3,5- dichlorobenzyl)carbamimidoyl)-3-(4- methoxyphenyl)-5- methyl-4-isothiazolecarboxamide 2.65 Å 4FSE 4FSE 4FSE 4FSE 4FSE 4FSE
bace-db-mutant; complex with n-(n-(4- acetamido-3-chloro-5-methylbenzyl) carbamimidoyl)-3-(4- methoxyphenyl)-5-methyl-4-isothiazolecarboxamide 2.50 Å 4FSL 4FSL 4FSL 4FSL 4FSL 4FSL
complex with inhibitor 2.00 Å 4GID 4GID 4GID 4GID 4GID 4GID
complex with hea-type macrocyclic inhibitor, mv078571 1.80 Å 4GMI 4GMI 4GMI 4GMI 4GMI 4GMI
complex with (7ar)-6-benzoyl-7a-(4-(3-cyanophenyl) thiophen-2-yl)-3-methyl-4-oxohexahydro-1h-pyrrolo[3,4-d]pyrimidin- 2(3h)-iminium 1.90 Å 4H1E 4H1E 4H1E 4H1E 4H1E 4H1E
complex with 3-(5-((7ar)-2-imino-6-(6-methoxypyridin-2- yl)-3-methyl-4-oxooctahydro-1h-pyrrolo[3,4-d]pyrimidin-7a-yl) thiophen-3-yl)benzonitrile 1.70 Å 4H3F 4H3F 4H3F 4H3F 4H3F 4H3F
complex with 2-((7ar)-7a-(4-(3-cyanophenyl)thiophen-2- yl)-2-imino-3-methyl-4-oxohexahydro-1h-pyrrolo[3,4-d]pyrimidin-6(2h)-yl)nicotinonitrile 1.85 Å 4H3G 4H3G 4H3G 4H3G 4H3G 4H3G
complex with 3-(5-((7ar)-2-imino-6-(3-methoxypyridin-2- yl)-3-methyl-4-oxooctahydro-1h-pyrrolo[3,4-d]pyrimidin-7a-yl) thiophen-3-yl)benzonitrile 1.96 Å 4H3I 4H3I 4H3I 4H3I 4H3I 4H3I
complex with 2-fluoro-5-(5-(2-imino-3-methyl-4-oxo-6- phenyloctahydro-1h-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl) benzonitrile 1.60 Å 4H3J 4H3J 4H3J 4H3J 4H3J 4H3J
complex with (s)-3-(5-(2-imino-1,4-dimethyl-6- oxohexahydropyrimidin-4-yl)thiophen-3-yl)benzonitrile 1.83 Å 4HA5 4HA5 4HA5 4HA5 4HA5 4HA5
structure-based design of novel dihydroisoquinoline bace-1 inhibitors that do not engage the catalytic aspartates 1.80 Å 4HZT 4HZT 4HZT 4HZT 4HZT 4HZT
design and synthesis of thiophene dihydroisoquinolins as novel bace-1 inhibitors ***caveat 4i0d a his 423 ca has chirality not corresponding to the amino ***caveat 2 4i0d acid definition. some close contacts 1.91 Å 4I0D 4I0D 4I0D 4I0D 4I0D 4I0D
design and synthesis of thiophene dihydroisoquinolins as novel bace-1 inhibitors ***caveat 4i0e several close contacts 1.70 Å 4I0E 4I0E 4I0E 4I0E 4I0E 4I0E
design and synthesis of thiophene dihydroisoquinolins as novel bace-1 inhibitors 1.80 Å 4I0F 4I0F 4I0F 4I0F 4I0F 4I0F
design and synthesis of thiophene dihydroisoquinolins as novel bace-1 inhibitors ***caveat 4i0g few water molecules are involved in close contacts 1.78 Å 4I0G 4I0G 4I0G 4I0G 4I0G 4I0G
spr and structural analysis yield insight towards mechanism of inhibition of bace inhibitors. 2.20 Å 4I0H 4I0H 4I0H 4I0H 4I0H 4I0H
spr and structural analysis yield insight towards mechanism of inhibition of bace inhibitors 2.20 Å 4I0I 4I0I 4I0I 4I0I 4I0I 4I0I
spr and structural analysis yield insight towards mechanism of inhibition of bace inhibitors 1.99 Å 4I0J 4I0J 4I0J 4I0J 4I0J 4I0J
structure-based design of novel dihydroisoquinoline bace-1 inhibitors that do not engage the catalytic aspartates 1.80 Å 4I0Z 4I0Z 4I0Z 4I0Z 4I0Z 4I0Z
structure-based design of novel dihydroisoquinoline bace-1 inhibitors that do not engage the catalytic aspartates 2.07 Å 4I10 4I10 4I10 4I10 4I10 4I10
structure-based design of novel dihydroisoquinoline bace-1 inhibitors that do not engage the catalytic aspartates. 1.89 Å 4I11 4I11 4I11 4I11 4I11 4I11
design and synthesis of thiophene dihydroisoquinolins as novel bace-1 inhibitors 1.78 Å 4I12 4I12 4I12 4I12 4I12 4I12
design and synthesis of thiophene dihydroisoquinolins as novel bace-1 inhibitors 2.00 Å 4I1C 4I1C 4I1C 4I1C 4I1C 4I1C
complex with an inhibitor 2.64 Å 4IVS 4IVS 4IVS 4IVS 4IVS 4IVS
complex with an inhibitor 1.60 Å 4IVT 4IVT 4IVT 4IVT 4IVT 4IVT
complex with 5-cyano-pyridine-2- carboxylic acid [3-((s)-2-amino-4-methyl-5,6-dihydro-4h-[1,3]oxazin- 4-yl)-4-fluoro-phenyl]-amide 1.97 Å 4J0P 4J0P 4J0P 4J0P 4J0P 4J0P
complex with 5-ethoxy-pyridine-2- carboxylic acid [3-((r)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4h-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide 2.05 Å 4J0T 4J0T 4J0T 4J0T 4J0T 4J0T
complex with 5-cyano-pyridine-2- carboxylic acid [3-((4r,5r)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4h-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide 1.94 Å 4J0V 4J0V 4J0V 4J0V 4J0V 4J0V
complex with 5-cyano-pyridine-2- carboxylic acid [3-((4r,5s)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4h-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide 1.77 Å 4J0Y 4J0Y 4J0Y 4J0Y 4J0Y 4J0Y
complex with 5-cyano-pyridine-2- carboxylic acid [3-((4s,5r)-2-amino-5-fluoro-4-fluoromethyl-5,6- dihydro-4h-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide 2.13 Å 4J0Z 4J0Z 4J0Z 4J0Z 4J0Z 4J0Z
complex with 5-cyano-pyridine-2- carboxylic acid [3-((s)-2-amino-4-difluoromethyl-5,6-dihydro-4h-[1, 3]oxazin-4-yl)-4-fluoro-phenyl]-amide 1.81 Å 4J17 4J17 4J17 4J17 4J17 4J17
complex with 5-cyano-pyridine-2- carboxylic acid [3-((s)-2-amino-5,5-difluoro-4-fluoromethyl-5,6- dihydro-4h-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide 2.01 Å 4J1C 4J1C 4J1C 4J1C 4J1C 4J1C
complex with 5-cyano-pyridine-2- carboxylic acid [3-((4s,6s)-2-amino-4-fluoromethyl-6-trifluoromethyl-5,6-dihydro-4h-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide 1.78 Å 4J1E 4J1E 4J1E 4J1E 4J1E 4J1E
complex with 5-cyano-pyridine-2- carboxylic acid [3-((4s,6s)-2-amino-4-methyl-6-trifluoromethyl-5,6- dihydro-4h-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide 2.25 Å 4J1F 4J1F 4J1F 4J1F 4J1F 4J1F
complex with 5-cyano-pyridine-2- carboxylic acid [3-((4s,6r)-2-amino-4-methyl-6-trifluoromethyl-5,6- dihydro-4h-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide 2.20 Å 4J1H 4J1H 4J1H 4J1H 4J1H 4J1H
complex with 5-cyano-pyridine-2- carboxylic acid [3-((4r,5r,6r)-2-amino-5-fluoro-4-methyl-6- trifluoromethyl-5,6-dihydro-4h-[1,3]oxazin-4-yl)-4-fluoro-phenyl]- amide 2.05 Å 4J1I 4J1I 4J1I 4J1I 4J1I 4J1I
complex with 5-cyano-pyridine-2- carboxylic acid [3-((4r,5r,6s)-2-amino-5-fluoro-4-methyl-6- trifluoromethyl-5,6-dihydro-4h-[1,3]oxazin-4-yl)-4-fluoro-phenyl]- amide 2.18 Å 4J1K 4J1K 4J1K 4J1K 4J1K 4J1K
spirocyclic beta-site amyloid precursor protein cleaving enzyme 1 (bace1) inhibitors 1.80 Å 4JOO 4JOO 4JOO 4JOO 4JOO 4JOO
spirocyclic beta-site amyloid precursor protein cleaving enzyme 1 (bace1) inhibitors 1.80 Å 4JP9 4JP9 4JP9 4JP9 4JP9 4JP9
spirocyclic beta-site amyloid precursor protein cleaving enzyme 1 (bace1) inhibitors 1.80 Å 4JPC 4JPC 4JPC 4JPC 4JPC 4JPC
spirocyclic beta-site amyloid precursor protein cleaving enzyme 1 (bace1) inhibitors 1.80 Å 4JPE 4JPE 4JPE 4JPE 4JPE 4JPE
hydroxyethylamine-based inhibitors of bace1: p1-p3 macrocyclization can improve potency, selectivity, and cell activity 2.39 Å 4K8S 4K8S 4K8S 4K8S 4K8S 4K8S
complex with inhibitor 2.29 Å 4K9H 4K9H 4K9H 4K9H 4K9H 4K9H
complex with hydroxyethylamine- macrocyclic inhibitor 13 2.30 Å 4KE0 4KE0 4KE0 4KE0 4KE0 4KE0
complex with hydroxyethylamine- macrocyclic inhibitor 19 1.91 Å 4KE1 4KE1 4KE1 4KE1 4KE1 4KE1
diethylaminosulfur trifluoride-mediated intramolecular cyclization of 2-hydroxy-benzylureas to fused bicyclic aminooxazoline compounds and evaluation of their biochemical activity against beta-secretase-1 (bace1) 1.38 Å 4L7G 4L7G 4L7G 4L7G 4L7G 4L7G
diethylaminosulfur trifluoride-mediated intramolecular cyclization of 2-hydroxy-benzylureas to fused bicyclic aminooxazoline compounds and evaluation of their biochemical activity against beta-secretase-1 (bace-1) 1.85 Å 4L7H 4L7H 4L7H 4L7H 4L7H 4L7H
diethylaminosulfur trifluoride-mediated intramolecular cyclization of 2-hydroxy-benzylureas to fused bicyclic aminooxazoline compounds and evaluation of their biochemical activity against beta-secretase-1 (bace-1) 1.65 Å 4L7J 4L7J 4L7J 4L7J 4L7J 4L7J
aminooxazoline inhibitor of bace-1 1.70 Å 4LC7 4LC7 4LC7 4LC7 4LC7 4LC7
complex with compound 11a 1.95 Å 4LXA 4LXA 4LXA 4LXA 4LXA 4LXA
complex with compound 11d 2.05 Å 4LXK 4LXK 4LXK 4LXK 4LXK 4LXK
complex with compound 12a 2.30 Å 4LXM 4LXM 4LXM 4LXM 4LXM 4LXM
discovery of 7-thp chromans: bace1 inhibitors that reduce a-beta in the cns 1.80 Å 4N00 4N00 4N00 4N00 4N00 4N00
synthesis, characterization and pk/pd studies of a series of spirocyclic pyranochromene bace1 inhibitors 1.80 Å 4PZW 4PZW 4PZW 4PZW 4PZW 4PZW
synthesis, characterization and pk/pd studies of a series of spirocyclic pyranochromene bace1 inhibitors 1.80 Å 4PZX 4PZX 4PZX 4PZX 4PZX 4PZX
8-tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (bace1) inhibitors 1.80 Å 4R5N 4R5N 4R5N 4R5N 4R5N 4R5N
complex with (r)-4-(2-cyclohexylethyl)-4-(((r)-1-(2- cyclopentylacetyl)pyrrolidin-3-yl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium 1.90 Å 4R8Y 4R8Y 4R8Y 4R8Y 4R8Y 4R8Y
complex with (r)-4-(2-cyclohexylethyl)-4-(((1s,3r)-3- (cyclopentylamino)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2- iminium 1.58 Å 4R91 4R91 4R91 4R91 4R91 4R91
complex with (r)-4-(2-cyclohexylethyl)-4-(((1s,3r)-3- (isonicotinamido)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2- iminium 1.71 Å 4R92 4R92 4R92 4R92 4R92 4R92
complex with (r)-4-(2-cyclohexylethyl)-1-methyl-5-oxo-4- (((1s,3r)-3-(3-phenylureido)cyclohexyl)methyl)imidazolidin-2-iminium 1.71 Å 4R93 4R93 4R93 4R93 4R93 4R93
complex with 2-(((1r,3s)-3-(((r)-4-(2-cyclohexylethyl)-2- iminio-1-methyl-5-oxoimidazolidin-4-yl)methyl)cyclohexyl)amino) quinolin-1-ium 1.99 Å 4R95 4R95 4R95 4R95 4R95 4R95
complex with a 2-aminooxazoline 4- azaxanthene inhibitor 1.90 Å 4RCD 4RCD 4RCD 4RCD 4RCD 4RCD
complex with aminooxazoline xanthene inhibitor 2 2.40 Å 4RCE 4RCE 4RCE 4RCE 4RCE 4RCE
complex with 2-aminooxazoline 4- fluoroxanthene inhibitor 49 1.78 Å 4RCF 4RCF 4RCF 4RCF 4RCF 4RCF
8-tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (bace1) inhibitors 1.80 Å 4RRN 4RRN 4RRN 4RRN 4RRN 4RRN
8-tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (bace1) inhibitors 1.80 Å 4RRO 4RRO 4RRO 4RRO 4RRO 4RRO
8-tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (bace1) inhibitors 1.80 Å 4RRS 4RRS 4RRS 4RRS 4RRS 4RRS
complex with a syn-hea-type inhibitor 2.85 Å 4TRW 4TRW 4TRW 4TRW 4TRW 4TRW
complex with a hea-type inhibitor 2.75 Å 4TRY 4TRY 4TRY 4TRY 4TRY 4TRY
complex with 2-thiophenyl hea-type inhibitor 3.25 Å 4TRZ 4TRZ 4TRZ 4TRZ 4TRZ 4TRZ
complex with 2-aminooxazoline 3-aza-4- fluoro-xanthene inhibitor 22 1.85 Å 4WTU 4WTU 4WTU 4WTU 4WTU 4WTU
complex with compound 24b 1.98 Å 4WY1 4WY1 4WY1 4WY1 4WY1 4WY1
complex with compound 36 2.10 Å 4WY6 4WY6 4WY6 4WY6 4WY6 4WY6
complex with compound 6 2.55 Å 4X2L 4X2L 4X2L 4X2L 4X2L 4X2L
complex with amino thiazine inhibitor ly2886721 1.77 Å 4X7I 4X7I 4X7I 4X7I 4X7I 4X7I
complex with 2-aminooxazoline 3- azaxanthene inhibitor 28 1.80 Å 4XKX 4XKX 4XKX 4XKX 4XKX 4XKX
complex with a pyrazole-substituted tetrahydropyranthioamidine 1.86 Å 4XXS 4XXS 4XXS 4XXS 4XXS 4XXS
complex with amino thiazine inhibitor ly2811376 1.84 Å 4YBI 4YBI 4YBI 4YBI 4YBI 4YBI
complex with 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-(3- isopropoxybenzyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one 1.70 Å 4ZPE 4ZPE 4ZPE 4ZPE 4ZPE 4ZPE
complex with 8-(3-((1-aminopropan-2-yl)oxy)benzyl)-4- (cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en- 2-one 1.80 Å 4ZPF 4ZPF 4ZPF 4ZPF 4ZPF 4ZPF
complex with 8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one 2.00 Å 4ZPG 4ZPG 4ZPG 4ZPG 4ZPG 4ZPG
complex with bicyclic aminothiazine fragment 1.96 Å 4ZSM 4ZSM 4ZSM 4ZSM 4ZSM 4ZSM
complex with bicyclic aminothiazine inhibitor 1.91 Å 4ZSP 4ZSP 4ZSP 4ZSP 4ZSP 4ZSP
complex with tricyclic aminothiazine inhibitor 2.30 Å 4ZSQ 4ZSQ 4ZSQ 4ZSQ 4ZSQ 4ZSQ
complex with tricyclic aminothiazine inhibitor 1.65 Å 4ZSR 4ZSR 4ZSR 4ZSR 4ZSR 4ZSR
1,4-oxazine bace1 inhibitors 2.61 Å 5CLM 5CLM 5CLM 5CLM 5CLM 5CLM
complex with compound 0211 2.47 Å 5DQC 5DQC 5DQC 5DQC 5DQC 5DQC
complex with compound 18 2.11 Å 5ENK 5ENK 5ENK 5ENK 5ENK 5ENK
complex with compound 10 1.98 Å 5ENM 5ENM 5ENM 5ENM 5ENM 5ENM
complex with (1r,2r)-2-[(r)-2-amino-4-(4-difluoromethoxy-phenyl)-4,5-dihydro-oxazol-4-yl]-cyclopropyl-(5- chloro-pyridin-3-yl)-methanone 1.90 Å 5EZX 5EZX 5EZX 5EZX 5EZX 5EZX
complex with (4s)-4-[3-(5-chloro-3- pyridyl)phenyl]-4-[4-(difluoromethoxy)-3-methyl-phenyl]-5h-oxazol-2- amine 2.10 Å 5EZZ 5EZZ 5EZZ 5EZZ 5EZZ 5EZZ
complex with 5-[3-[(3-chloro-8- quinolyl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine 1.95 Å 5F00 5F00 5F00 5F00 5F00 5F00
complex with (1sr,2sr)-2-((r)-2-amino- 5,5-difluoro-4-methyl-5,6-dihydro-4h-1,3-oxazin-4-yl)-n-(3- chloroquinolin-8-yl)cyclopropanecarboxamide 1.52 Å 5F01 5F01 5F01 5F01 5F01 5F01
complex with (7ar)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-6-(5-fluoropyrimidin-2-yl)-3-methyl-4-oxooctahydro-2h-pyrrolo[3,4- d]pyrimidin-2-iminium 1.65 Å 5HD0 5HD0 5HD0 5HD0 5HD0 5HD0
complex with (7ar)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-6-(5- fluoro-4-methoxypyrimidin-2-yl)-3-methyl-4-oxooctahydro-2h-pyrrolo[3,4-d]pyrimidin-2-iminium 1.58 Å 5HDU 5HDU 5HDU 5HDU 5HDU 5HDU
complex with (7ar)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4- methoxy-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2h-pyrrolo[3,4-d]pyrimidin-2-iminium 1.71 Å 5HDV 5HDV 5HDV 5HDV 5HDV 5HDV
complex with (7ar)-7a-(5-cyanothiophen-2-yl)-6-(4-ethoxy-5- fluoro-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2h-pyrrolo[3, 4-d]pyrimidin-2-iminium 1.60 Å 5HDX 5HDX 5HDX 5HDX 5HDX 5HDX
complex with (7ar)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4- methyl-6-(methylthio)pyrimidin-2-yl)-3-methyl-4-oxooctahydro-2h- pyrrolo[3,4-d]pyrimidin-2-iminium 1.49 Å 5HDZ 5HDZ 5HDZ 5HDZ 5HDZ 5HDZ
complex with (4ar,7as)-7a-(2,6-difluorophenyl)-6-(5-fluoro- 4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2h- pyrrolo[3,4-d]pyrimidin-2-iminium 1.53 Å 5HE4 5HE4 5HE4 5HE4 5HE4 5HE4
complex with (7ar)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4- methyl-6-(methylamino)pyrimidin-2-yl)-3-methyl-4-oxooctahydro-2h- pyrrolo[3,4-d]pyrimidin-2-iminium 1.55 Å 5HE5 5HE5 5HE5 5HE5 5HE5 5HE5
complex with (4ar,7as)-7a-(2,4-difluorophenyl)-6-(5-fluoro- 4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4h- pyrrolo[3,4-d]pyrimidin-4-one 1.71 Å 5HE7 5HE7 5HE7 5HE7 5HE7 5HE7
complex with (s)-5-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3- yl)thiophen-2-yl)-2,5-dimethyl-1,2,4-thiadiazinan-3-iminium 1,1- dioxide 1.95 Å 5HTZ 5HTZ 5HTZ 5HTZ 5HTZ 5HTZ
complex with 4-(3-(furan-2-carboxamido)phenyl)-1-methyl-5- oxo-4-phenylimidazolidin-2-iminium 1.83 Å 5HU0 5HU0 5HU0 5HU0 5HU0 5HU0
complex with (r)-n-(3-(3-amino-2,5-dimethyl-1,1-dioxido-5,6- dihydro-2h-1,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5- fluoropicolinamide 1.50 Å 5HU1 5HU1 5HU1 5HU1 5HU1 5HU1
complex with aminoquinoline compound 1 1.62 Å 5I3V 5I3V 5I3V 5I3V 5I3V 5I3V
complex with 2-aminooxazoline-3- azaxanthene inhibitor 2 2.15 Å 5I3W 5I3W 5I3W 5I3W 5I3W 5I3W
complex with aminoquinoline inhibitor 6 1.85 Å 5I3X 5I3X 5I3X 5I3X 5I3X 5I3X
complex with aminoquinoline inhibitor 9 2.15 Å 5I3Y 5I3Y 5I3Y 5I3Y 5I3Y 5I3Y
complex with 3-(2-amino-6-(o-tolyl) quinolin-3-yl)-n-(3,3-dimethylbutyl)propanamide 2.30 Å 5IE1 5IE1 5IE1 5IE1 5IE1 5IE1
(4~s,6~s)-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl- 5,6-dihydro-1,3-thiazin-2-amine (compound 12) bound to bace1 1.98 Å 5KQF 5KQF 5KQF 5KQF 5KQF 5KQF
(4~s,6~s)-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (compound 5) bound to bace1 2.12 Å 5KR8 5KR8 5KR8 5KR8 5KR8 5KR8
complex with active site inhibitor GRL-8234 and exosite peptide 2.49 Å 5MCO 5MCO 5MCO 5MCO 5MCO 5MCO
complex with active site and exosite binding peptide inhibitor 1.82 Å 5MCQ 5MCQ 5MCQ 5MCQ 5MCQ 5MCQ
complex with ligand 32397778 2.52 Å 5MXD 5MXD 5MXD 5MXD 5MXD 5MXD
aminomethyl-derived beta secretase (bace1) inhibitors: engaging gly230without an anilide functionality 1.78 Å 5T1U 5T1U 5T1U 5T1U 5T1U 5T1U
aminomethyl-derived beta secretase (bace1) inhibitors: engaging gly230without an anilide functionality 2.96 Å 5T1W 5T1W 5T1W 5T1W 5T1W 5T1W
complex with n-(3-((4as,7as)-2-amino-4,4a,5,6-tetrahydro-7ah-furo[2,3-d][1, 3]thiazin-7a-yl)-4-fluorophenyl)-5-bromo-2-pyridinecarboxamide 2.51 Å 5TOL 5TOL 5TOL 5TOL 5TOL 5TOL
complex with 2-aminooxazoline-3- azaxanthene compound 12 1.90 Å 5UYU 5UYU 5UYU 5UYU 5UYU 5UYU
complex with inhibitor 5g 2.16 Å 5V0N 5V0N 5V0N 5V0N 5V0N 5V0N
complex with n-(3-((4r,5r,6s)-2-amino-6-(1,1- difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-4h-1,3-oxazin-4-yl)-4- fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide 2.20 Å 5YGX 5YGX 5YGX 5YGX 5YGX 5YGX
complex with (s)-n-(3-(2-amino-6- (fluoromethyl)-4 -methyl-4h-1,3-oxazin-4-yl)-4-fluorophenyl)-5- cyanopicolinamide 2.30 Å 5YGY 5YGY 5YGY 5YGY 5YGY 5YGY
complex with hydroxy pyrrolidine inhibitor 1.62 Å 6BFD 6BFD 6BFD 6BFD 6BFD 6BFD
complex with hydroxy pyrrolidine inhibitor 1.51 Å 6BFE 6BFE 6BFE 6BFE 6BFE 6BFE
complex with hydroxy morpholine inhibitor 1.84 Å 6BFW 6BFW 6BFW 6BFW 6BFW 6BFW
complex with hydroxy pyrrolidine inhibitor 1.99 Å 6BFX 6BFX 6BFX 6BFX 6BFX 6BFX
complex with : n-(3-((1r,5s, 6r)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4- fluorophenyl)-5-methoxypyrazine-2-carboxamide 1.95 Å 6C2I 6C2I 6C2I 6C2I 6C2I 6C2I
complex with a bicyclic isoxazoline carboxamide as the p3 ligand 2.85 Å 6DHC 6DHC 6DHC 6DHC 6DHC 6DHC
complex with a multiconformer ligand 5t5 1.90 Å 6DMI 6DMI 6DMI 6DMI 6DMI 6DMI
complex with compound 28 1.46 Å 6EJ2 6EJ2 6EJ2 6EJ2 6EJ2 6EJ2
complex with B7T ((1r,4r)-4-methoxy-6'-(5-methyl-3-pyridinyl)-3'H-dispiro[cyclohexane-1,2'-indene-1',4''-[1,3]oxazol]-2''-amine) 1.94 Å 6EJ3 6EJ3 6EJ3 6EJ3 6EJ3 6EJ3
complex with cnp520 1.35 Å 6EQM 6EQM 6EQM 6EQM 6EQM 6EQM
complex with amino-1,4-oxazine compound 4 1.54 Å 6FGY 6FGY 6FGY 6FGY 6FGY 6FGY

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