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Structure for peptidase S29.001: hepacivirin

Summary Alignment Tree Sequences Sequence features Distribution Structure Literature Substrates Pharma

 

PDB Organism Resolution Comment
1A1R hepatitis C virus 2.50 Å complex with NS4A peptide
The structural zinc ion is shown as a light grey CPK sphere. Catalytic residues are shown in ball-and-stick representation: His1083 in purple, Asp1107 in pink and Ser1165 in orange.
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TERTIARY STRUCTURE DATA
Comment Resolution PDB PDBe SCOP CATH PDBSum Proteopedia Reference
hepatitis C virus
monomer 2.40 Å 1A1Q 1A1Q 1A1Q 1A1Q 1A1Q 1A1Q Love et al., 1996
complex with NS4A peptide 2.50 Å 1A1R 1A1R 1A1R 1A1R 1A1R 1A1R Kim et al., 1996
helicase domain 2.20 Å 1A1V 1A1V 1A1V 1A1V 1A1V 1A1V Kim et al., 1998
NMR structure 0.00 Å 1BT7 1BT7 1BT7 1BT7 1BT7 1BT7 Barbato et al., 1999
mature  peptidase 2.50 Å 1CU1 1CU1 1CU1 1CU1 1CU1 1CU1 Yao et al., 1999
complex with a fragment of NS4 protein 2.40 Å 1DXP 1DXP 1DXP 1DXP 1DXP 1DXP Di et al., 2000
NMR structure; complex with Glu-Leu-(di-fluoro-2-keto-pantan-1-oic) acid 0.00 Å 1DXW 1DXW 1DXW 1DXW 1DXW 1DXW Barbato et al., 2000
complex with a fragment of NS4 protein and CBz-Ile-Leu-5,5-di-fluoro-2-keto-3-aminopentanoic acid 2.40 Å 1DY8 1DY8 1DY8 1DY8 1DY8 1DY8 Di et al., 2000
complex with a fragment of NS4 protein and Boc-Glu-Leu-5,5-di-fluoro-2-keto-3-aminopentanoic acid 2.10 Å 1DY9 1DY9 1DY9 1DY9 1DY9 1DY9 Di et al., 2000
helicase domain 2.10 Å 1HEI 1HEI 1HEI 1HEI 1HEI 1HEI Yao et al., 1997
complex with NS4A 2.20 Å 1JXP 1JXP 1JXP 1JXP 1JXP 1JXP Yan et al., 1998
NS3 protease domain:NS4a peptide complex with covalently bound inhibitor (GW472467X) 2.60 Å 1N1L 1N1L 1N1L 1N1L 1N1L 1N1L Andrews et al., 2002
mature  peptidase 2.80 Å 1NS3 1NS3 1NS3 1NS3 1NS3 1NS3 Yan et al., 1998
complex with pentapeptide keto-amide N-(pyrazin-2-ylcarbonyl)leucylisoleucyl-N~1~-1-[2-(1-carboxy-2-[4-(phosphonooxy)phenyl]ethylamino)-1,1-dihydroxy-2-oxoethyl]but-3-enyl-3-cyclohexylalaninamide 2.90 Å 1RGQ 1RGQ 1RGQ 1RGQ 1RGQ 1RGQ Liu et al., 2004
NS3 protease domain: NS4a peptide complex with N-[(2R,3S)-1-((2S)-2-[(cyclopentylamino)carbonyl]amino-3-methylbutanoyl)-2-(1-formyl-1-cyclobutyl)pyrrolidinyl]cyclopropanecarboxamide 2.75 Å 1RTL 1RTL 1RTL 1RTL 1RTL 1RTL Slater et al., 2003
hcv ns3 protease with ns4a peptide and a covalently bound macrocyclic ketoamide compound. 2.45 Å 2A4Q 2A4Q 2A4Q 2A4Q 2A4Q 2A4Q Chen et al., 2005
hcv ns3 protease domain with a ketoamide inhibitor covalently bound. 2.40 Å 2A4R 2A4R 2A4R 2A4R 2A4R 2A4R Bogen et al., 2005
hcv ns3 protease domain with ns4a peptide and a ketoamide inhibitor with a p2 norborane 2.60 Å 2F9U 2F9U 2F9U 2F9U 2F9U 2F9U Venkatraman et al., 2006
NMR structure; complex with phenethylamide inhibitor 0.00 Å 2K1Q 2K1Q 2K1Q 2K1Q 2K1Q 2K1Q Gallo et al., 2009
Ser139Ala mutant 2.00 Å 2O8M 2O8M 2O8M 2O8M 2O8M 2O8M Prongay et al., 2007
Ser139Ala mutant 2.00 Å 2O8M 2O8M 2O8M 2O8M 2O8M 2O8M Prongay et al., 2007
discovery of the hcv ns3/4a protease inhibitor sch503034. key steps in structure-based optimization 2.60 Å 2OBO 2OBO 2OBO 2OBO 2OBO 2OBO Yi et al., 2006
discovery of the hcv ns3/4a protease inhibitor sch503034. key steps in structure-based optimization 2.60 Å 2OBO 2OBO 2OBO 2OBO 2OBO 2OBO Yi et al., 2006
discovery of the hcv ns3/4a protease inhibitor sch503034. key steps in structure-based optimization 2.50 Å 2OBQ 2OBQ 2OBQ 2OBQ 2OBQ 2OBQ Yi et al., 2006
discovery of the hcv ns3/4a protease inhibitor sch503034. key steps in structure-based optimization 2.50 Å 2OBQ 2OBQ 2OBQ 2OBQ 2OBQ 2OBQ Yi et al., 2006
complex with ketoamide inhibitor SCH491762 2.30 Å 2OC0 2OC0 2OC0 2OC0 2OC0 2OC0 Yi et al., 2006
complex with ketoamide inhibitor SCH491762 2.30 Å 2OC0 2OC0 2OC0 2OC0 2OC0 2OC0 Yi et al., 2006
structure of the hcv ns3/4a protease inhibitor cvs4819 2.70 Å 2OC1 2OC1 2OC1 2OC1 2OC1 2OC1 Yi et al., 2006
structure of the hcv ns3/4a protease inhibitor cvs4819 2.70 Å 2OC1 2OC1 2OC1 2OC1 2OC1 2OC1 Yi et al., 2006
structure of hepatitis c viral ns3 protease domain complexed with ns4a peptide and ketoamide sch571696 2.70 Å 2OC7 2OC7 2OC7 2OC7 2OC7 2OC7 Bogen et al., 2006
structure of hepatitis c viral ns3 protease domain complexed with ns4a peptide and ketoamide sch571696 2.70 Å 2OC7 2OC7 2OC7 2OC7 2OC7 2OC7 Bogen et al., 2006
structure of hepatitis c viral ns3 protease domain complexed with ns4a peptide and ketoamide sch503034 2.66 Å 2OC8 2OC8 2OC8 2OC8 2OC8 2OC8 Bogen et al., 2006
structure of hepatitis c viral ns3 protease domain complexed with ns4a peptide and ketoamide sch503034 2.66 Å 2OC8 2OC8 2OC8 2OC8 2OC8 2OC8 Bogen et al., 2006
NS3-4a Arg155Lys mutant 2.50 Å 2OIN 2OIN 2OIN 2OIN 2OIN 2OIN Zhou et al., 2007
mature  peptidase 2.90 Å 2P59 2P59 2P59 2P59 2P59 2P59 Perni et al., 2007
Val36Met mutant 2.40 Å 2QV1 2QV1 2QV1 2QV1 2QV1 2QV1
crystal structure of hcv ns3 protease with a boronate inhibitor 3.02 Å 2XCN 2XCN 2XCN 2XCN 2XCN 2XCN
crystal structure of hepatitis c virus ns3 helicase with a novel inhibitor 2.50 Å 2ZJO 2ZJO 2ZJO 2ZJO 2ZJO 2ZJO
structure of hcv ns3-4a protease with an inhibitor derived from a boronic acid 2.30 Å 3EYD 3EYD 3EYD 3EYD 3EYD 3EYD Venkatraman et al., 2009
complex with non-covalent macrocyclic compound tmc435 2.40 Å 3KEE 3KEE 3KEE 3KEE 3KEE 3KEE
complex with non-covalent macrocyclic compound tmc435 2.40 Å 3KEE 3KEE 3KEE 3KEE 3KEE 3KEE
the hcv ns3/ns4a protease apo structure 2.50 Å 3KF2 3KF2 3KF2 3KF2 3KF2 3KF2
the hcv ns3/ns4a protease apo structure 2.50 Å 3KF2 3KF2 3KF2 3KF2 3KF2 3KF2
hcv ns3 protease domain with p1-p3 macrocyclic ketoamide inhibitor 2.65 Å 3KNX 3KNX 3KNX 3KNX 3KNX 3KNX
hcv ns3-4a protease domain with ketoamide inhibitor narlaprevir 2.20 Å 3LON 3LON 3LON 3LON 3LON 3LON
hcv ns3-4a protease domain with a ketoamide inhibitor derivative of boceprevir bound 2.65 Å 3LOX 3LOX 3LOX 3LOX 3LOX 3LOX
complex with itmn-191 1.25 Å 3M5L 3M5L 3M5L 3M5L 3M5L 3M5L
avoiding drug resistance against hcv ns3/4a protease inhibitors 1.70 Å 3M5M 3M5M 3M5M 3M5M 3M5M 3M5M
complex with n-terminal product 4b5a 1.90 Å 3M5N 3M5N 3M5N 3M5N 3M5N 3M5N
complex with n-terminal product 4b5a 1.90 Å 3M5N 3M5N 3M5N 3M5N 3M5N 3M5N
complex with n-terminal product 5a5b 1.60 Å 3M5O 3M5O 3M5O 3M5O 3M5O 3M5O
complex with n-terminal product 5a5b 1.60 Å 3M5O 3M5O 3M5O 3M5O 3M5O 3M5O
hcv ns3/4a in complex with ligand 3 2.76 Å 3OYP 3OYP 3OYP 3OYP 3OYP 3OYP
complex with bi 201335 1.90 Å 3P8N 3P8N 3P8N 3P8N 3P8N 3P8N
complex with des-bromine analogue of bi 201335 2.30 Å 3P8O 3P8O 3P8O 3P8O 3P8O 3P8O
molecular mechanisms of viral and host-cell substrate recognition by hcv ns3/4a protease 1.30 Å 3RC6 3RC6 3RC6 3RC6 3RC6 3RC6
the structure of hcv ns3 helicase (heli-80) bound with inhibitor itmn-3479 2.20 Å 3RVB 3RVB 3RVB 3RVB 3RVB 3RVB
Arg155Lys variant; complex with danoprevir 1.16 Å 3SU0 3SU0 3SU0 3SU0 3SU0 3SU0
Asp168Ala variant; complex with danoprevir 1.40 Å 3SU1 3SU1 3SU1 3SU1 3SU1 3SU1
Ala156Thr variant; complex with danoprevir 1.50 Å 3SU2 3SU2 3SU2 3SU2 3SU2 3SU2
complex with vaniprevir 1.30 Å 3SU3 3SU3 3SU3 3SU3 3SU3 3SU3
Arg155Lys variant; complex with vaniprevir 2.26 Å 3SU4 3SU4 3SU4 3SU4 3SU4 3SU4
Asp168Ala variant; complex with vaniprevir 1.55 Å 3SU5 3SU5 3SU5 3SU5 3SU5 3SU5
Ala156Thr variant; complex with vaniprevir 1.10 Å 3SU6 3SU6 3SU6 3SU6 3SU6 3SU6
complex with mk-5172 1.96 Å 3SUD 3SUD 3SUD 3SUD 3SUD 3SUD
Arg155Lys variant; complex with mk-5172 2.20 Å 3SUE 3SUE 3SUE 3SUE 3SUE 3SUE
Asp168Ala variant; complex with mk-5172 2.19 Å 3SUF 3SUF 3SUF 3SUF 3SUF 3SUF
Ala156Thr variant; complex with mk-5172 1.80 Å 3SUG 3SUG 3SUG 3SUG 3SUG 3SUG
complex with telaprevir 1.40 Å 3SV6 3SV6 3SV6 3SV6 3SV6 3SV6
Arg155Lys variant; complex with telaprevir 1.55 Å 3SV7 3SV7 3SV7 3SV7 3SV7 3SV7
Asp168Ala variant; complex with telaprevir 2.50 Å 3SV8 3SV8 3SV8 3SV8 3SV8 3SV8
Ala156Thr variant; complex with telaprevir 1.60 Å 3SV9 3SV9 3SV9 3SV9 3SV9 3SV9
co-complex of the of ns3-4a protease with the inhibitory peptide cp5- 46-a (in-house data) 2.05 Å 4A1T 4A1T 4A1T 4A1T 4A1T 4A1T
complex with the optimized inhibitory peptide cp5-46a-4d5e 2.20 Å 4A1V 4A1V 4A1V 4A1V 4A1V 4A1V
complex with the inhibitory peptide cp5-46-a (synchrotron data) 1.90 Å 4A1X 4A1X 4A1X 4A1X 4A1X 4A1X
full-length hcv ns3-4a protease-helicase in complex with a macrocyclicprotease inhibitor. 2.73 Å 4A92 4A92 4A92 4A92 4A92 4A92
discovery of an allosteric mechanism for the regulation of hcv ns3 protein function 2.46 Å 4B6E 4B6E 4B6E 4B6E 4B6E 4B6E
discovery of an allosteric mechanism for the regulation of hcv ns3 protein function 2.89 Å 4B6F 4B6F 4B6F 4B6F 4B6F 4B6F
discovery of an allosteric mechanism for the regulation of hcv ns3 protein function 2.50 Å 4B71 4B71 4B71 4B71 4B71 4B71
discovery of an allosteric mechanism for the regulation of hcv ns3 protein function 2.50 Å 4B73 4B73 4B73 4B73 4B73 4B73
discovery of an allosteric mechanism for the regulation of hcv ns3 protein function 2.18 Å 4B74 4B74 4B74 4B74 4B74 4B74
discovery of an allosteric mechanism for the regulation of hcv ns3 protein function 2.53 Å 4B75 4B75 4B75 4B75 4B75 4B75
discovery of an allosteric mechanism for the regulation of hcv ns3 protein function 2.14 Å 4B76 4B76 4B76 4B76 4B76 4B76
complex with compound 4 1.93 Å 4I31 4I31 4I31 4I31 4I31 4I31
Asp168Val mutant; complex with compound4 2.30 Å 4I32 4I32 4I32 4I32 4I32 4I32
Arg155Lys mutant; complex with compound4 1.90 Å 4I33 4I33 4I33 4I33 4I33 4I33
complex with ddivpc peptide 1.95 Å 4JMY 4JMY 4JMY 4JMY 4JMY 4JMY
complex with inhibitor 2.80 Å 4K8B 4K8B 4K8B 4K8B 4K8B 4K8B
complex with inhibitor 2.80 Å 4K8B 4K8B 4K8B 4K8B 4K8B 4K8B
ns3/ns4a protease with inhibitor 2.30 Å 4KTC 4KTC 4KTC 4KTC 4KTC 4KTC
complex with bms-605339 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-n-((1r,2s)-1-((cyclopropylsulfonyl)carba moyl)-2-vinylcyclopropyl)-4-((6- methoxy-1-isoquinolinyl)ox y)-l-prolinamide 1.62 Å 4NWK 4NWK 4NWK 4NWK 4NWK 4NWK
complex with bms-650032 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-4-((7- chloro-4-methoxy-1-isoquinolinyl)o xy)-n-((1r,2s)-1- ((cyclopropylsulfonyl)carbamoyl)-2-vinylc yclopropyl)-l-prolinamid 2.20 Å 4NWL 4NWL 4NWL 4NWL 4NWL 4NWL
structure-based design of a novel series of azetidine inhibitors of the hepatitis c virus ns3/4a serine protease 2.84 Å 4TYD 4TYD 4TYD 4TYD 4TYD 4TYD
hcv ns3/4a serine protease in complex with 6570 2.80 Å 4U01 4U01 4U01 4U01 4U01 4U01
variant Arg155Lys; complex with asunaprevir 1.99 Å 4WH6 4WH6 4WH6 4WH6 4WH6 4WH6
complex with an asunaprevir p1-p3 macrocyclic analog. 2.70 Å 4WH8 4WH8 4WH8 4WH8 4WH8 4WH8
complex with with a bound inhibitor 2.42 Å 4WXR 4WXR 4WXR 4WXR 4WXR 4WXR
the spring alpha-helix coordinates multiple modes of hcv ns3 helicase action 2.10 Å 5E4F 5E4F 5E4F 5E4F 5E4F 5E4F
structure of hepatitis c virus (hcv) full-length ns3 complex with small-molecule ligand 3-aminobenzene-1,2- dicarboxylic acid (at1246) in an alternate binding site. 2.68 Å 5FPS 5FPS 5FPS 5FPS 5FPS 5FPS
structure of hepatitis c virus (hcv) full-length ns3 complex with small-molecule ligand 2-(1-methyl-1h-indol-3- yl)acetic acid (at3437) in an alternate binding site. 2.72 Å 5FPT 5FPT 5FPT 5FPT 5FPT 5FPT
structure of hepatitis c virus (hcv) full-length ns3 complex with small-molecule ligand 5-bromo-1-methyl-1h-indole-2- carboxylic acid (at21457) in an alternate binding site. 2.52 Å 5FPY 5FPY 5FPY 5FPY 5FPY 5FPY
complex with jz01-15, an analogue of 5172-mcp1p3 1.80 Å 5VOJ 5VOJ 5VOJ 5VOJ 5VOJ 5VOJ
complex with am-07, an analogue of 5172-mcp1p3 1.86 Å 5VP9 5VP9 5VP9 5VP9 5VP9 5VP9
Tyr56His/Asp168Ala double mutant; complex with danoprevir 1.80 Å 6C2N 6C2N 6C2N 6C2N 6C2N 6C2N
RNA helicase from genotype 1B 2.30 Å 8OHM 8OHM 8OHM 8OHM 8OHM 8OHM Cho et al., 1998

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