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Ligand clusters for UniProt code P56817

Ligand clusters for P56817: Beta-secretase 1 OS=Homo sapiens GN=BACE1 PE=1 SV=2

Top 6 (of 42) ligand clusters
Cluster 1.
285 ligand types
364 ligands
Cluster 2.
2 ligand types
2 ligands
Cluster 3.
5 ligand types
9 ligands
Cluster 4.
3 ligand types
3 ligands
Cluster 5.
5 ligand types
20 ligands
Cluster 6.
5 ligand types
34 ligands
Representative protein: 4jooA  
 

Structures

PDB   Schematic diagram
4jooA    
3udqA    
3uqwA    
3s7mA    
4fm7A    
 more ...

 

 Cluster 1 contains 285 ligand types (of which only 20 are listed. Click for all)

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Ligand Description


 
1. Ligand: ACT × 9
acetic acid
Acetate ion
PDB codes: 4acu(A), 4acx(A), 4b00(A), 4b05(A), 4b0q(A), 4b1d(A), 4gmi(A), 4l7h(A), 4l7j(A).


 
2. Ligand: DMS × 4
dimethyl sulfoxide
Dimethyl sulfoxide
PDB codes: 3wb5(A), 4b1c(A), 4b77(A), 4l7h(A).


 
3. Ligand: GOL × 30
Glycerol
PDB codes: 2ohq(A), 2ohr(A), 2wf3(A), 3exo(A), 3ivi(A), 3msj(A), 3rsv(A), 3rtm(A), 3rtn(A), 3ru1(A), 3rvi(A), 3ufl(A), 3vv6(A), 3vv7(A), 3wb4(A), 3wb5(A), 4dh6(A), 4di2(A), 4dus(A), 4frj(A), 4frk(A).


 
4. Ligand: SO4 × 10
Sulfate ion
PDB codes: 2ph8(A), 3exo(A), 3ivi(A), 3ixj(A), 3ohh(A), 3tpp(A), 3ufl(A), 3uqu(A), 3uqx(A), 4ke0(A).


 
5. Ligand: URE × 8
Urea
PDB codes: 3tpj(A), 3tpp(A), 3uqx(A), 4fco(A), 4fgx(A).


 
6. Ligand: PEG × 7
Di(hydroxyethyl)ether
PDB codes: 3udj(A), 3udk(A), 3udm(A), 3udn(A), 3udp(A), 3udr(A), 3udy(A).


 
7. Ligand: PO4 × 4
Phosphate ion
PDB codes: 2hiz(A), 2p83(A),


 
8. Ligand: 5HA × 3
N-[(1s,2r)-1-Benzyl-3-(Cyclopropylamino)-2- Hydroxypropyl]-5-[Methyl(methylsulfonyl)amino]-N'-
[(1r)-1-Phenylethyl]isophthalamide
PDB codes: 2b8l(A), 3tpp(A), 3tpr(A).


 
9. Ligand: 0GT × 2
(3r,4s,5s)-3-[(3-Tert-Butylbenzyl)amino]-5-{[3-(2,2- Difluoroethyl)-1h-Indol-5-
Yl]methyl}tetrahydro-2h- Thiopyran-4-Ol 1,1-Dioxide
PDB codes: 3vg1(A), 4d83(A).


 
10. Ligand: 842 × 2
N-[(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-3-({1-[3- (1h-Pyrazol-1-
Yl)phenyl]cyclohexyl}amino) propyl]acetamide
PDB codes: 3n4l(A), 4i0j(A).


 
11. Ligand: 957 × 2
N-[(1s,2r)-1-(3,5-Difluorobenzyl)-3-({1-[4-(2,2- Dimethylpropyl)thiophen-2-Yl]cyclopropyl}amino)-2-
Hydroxypropyl]acetamide
PDB codes: 3nsh(A), 4i0i(A).


 
12. Ligand: BXD × 2
(3s,4s,5r)-3-(4-Amino-3-{[(2r)-3-Ethoxy-1,1,1- Trifluoropropan-2-Yl]oxy}-5-Fluorobenzyl)-5-[(3-
Tert- Butylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1,1- Dioxide
PDB codes: 4d89(A), 4d8c(A).


 
13. Ligand: CS5 × 2
N'-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-3-[(3- Methoxybenzyl)amino]propyl}-5-Methyl-N,N-
Dipropylisophthalamide
PDB codes: 2qk5(A), 3l58(A).


 
14. Ligand: EDO × 2
1,2-Ethanediol
PDB codes: 3udh(A),


 
15. Ligand: GLU-VAL-ASN-1OL-ALA-GLU-PHE × 2
1OL=(2r,4s,5s)-5-Amino-4-Hydroxy-2,7-Dimethyloctanoic acid.
PDB codes: 1fkn(A), 2zhr(A).


 
16. Ligand: H24 × 2
(6s)-2-Amino-6-(3'-Methoxybiphenyl-3-Yl)-3,6- Dimethyl-5,6-Dihydropyrimidin-4(3h)-One
PDB codes: 2va6(A), 4fs4(A).

Iod
 
17. Metal: IOD × 2
PDB codes: 2ohs(A), 4dus(A).


 
18. Ligand: TRP-TRP-SER-GLU-VAL-ASN-1OL-ALA-GLU-PHE × 2
1OL=(2r,4s,5s)-5-Amino-4-Hydroxy-2,7-Dimethyloctanoic acid.
PDB codes: 1xn2(A),


 
19. Ligand: VG5 × 2
N-[(1s,2r)-1-Benzyl-3-{[(1s)-2- (Cyclohexylamino)-1-Methyl-2-Oxoethyl]amino}-2- Hydroxypropyl]-3-
(Ethylamino)-5-(2-Oxopyrrolidin-1-Yl) benzamide
PDB codes: 2vj6(A), 2xfj(A).

_Cl
 
20. Metal: _CL × 2
PDB codes: 3tpp(A), 3uqx(A).

 + more. Press for full list
 

 

 Cluster 2 contains 2 ligand types

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Ligand Description


 
1. Ligand: 038 × 1
3-[[(2s)-2-[[[(2s)-2-[[(2s)-2-[[(2s)-2-Azanyl-3-(1h-1, 2,3,4-Tetrazol-5-
Ylcarbonylamino)propanoyl]amino]-3- Methyl-Butanoyl]amino]-4-Methyl- Pentanoyl]amino]methyl]-2-
Hydroxy-4-Phenyl- Butanoyl]amino]benzoic acid
PDB code: 3kyr(A).


 
2. Ligand: LPD × 1
L-Prolinamide
PDB code: 4gid(A).

 

 Cluster 3 contains 5 ligand types

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Ligand Description


 
1. Ligand: ACT × 2
acetic acid
Acetate ion
PDB codes: 4b00(A), 4b05(A).


 
2. Ligand: SO4 × 4
Sulfate ion
PDB codes: 3tpj(A), 3uqw(A), 4fco(A), 4fgx(A).


 
3. Ligand: CM8 × 1
N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{[3- (Trifluoromethyl)benzyl]amino}propyl]-3-(1,1-Dioxido- 1,2-
Thiazinan-2-Yl)-5-(Ethylamino)benzamide
PDB code: 2vnm(A).


 
4. Ligand: URE × 1
Urea
PDB code: 3tpp(A).

_Cl
 
5. Metal: _CL × 1
PDB code: 3tpp(A).

 

 Cluster 4 contains 3 ligand types

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Ligand Description


 
1. Ligand: C44 × 1
N-{(1s,2r)-1-Benzyl-2-Hydroxy-3-[(1s)-1,2,3, 4-Tetrahydronaphthalen-1-Ylamino]propyl}-3-(1, 1-
Dioxido-1,2-Thiazinan-2-Yl)-5-(Ethylamino) benzamide
PDB code: 2vij(A).


 
2. Ligand: GOL × 1
Glycerol
PDB code: 3msj(A).


 
3. Ligand: URE × 1
Urea
PDB code: 3tpp(A).

 

 Cluster 5 contains 5 ligand types

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Ligand Description


 
1. Ligand: EDO × 8
1,2-Ethanediol
PDB codes: 3udh(A), 3udj(A), 3udk(A), 3udm(A), 3udn(A), 3udp(A), 3udr(A), 3udy(A).


 
2. Ligand: TAR × 5
D(-)-Tartaric acid
PDB codes: 2qmd(A), 3cid(A), 3l5b(A), 3l5d(A), 3l5e(A).


 
3. Ligand: TLA × 5
L(+)-Tartaric acid
PDB codes: 4h3f(A), 4h3g(A), 4h3i(A), 4h3j(A), 4ha5(A).


 
4. Ligand: GOL × 1
Glycerol
PDB code: 3msj(A).

Iod
 
5. Metal: IOD × 1
PDB code: 2ohu(A).

 

 Cluster 6 contains 5 ligand types

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Ligand Description

_Zn
 
1. Metal: _ZN × 3
PDB codes: 4i0z(A), 4i10(A), 4i12(A).


 
2. Ligand: TLA × 16
L(+)-Tartaric acid
PDB codes: 3kn0(A), 3lnk(A), 3lpi(A), 3lpj(A), 3lpk(A), 4dju(A), 4djv(A), 4djw(A), 4djx(A), 4djy(A), 4fs4(A), 4h3f(A), 4h3g(A), 4h3i(A), 4h3j(A), 4ha5(A).


 
3. Ligand: TAR × 13
D(-)-Tartaric acid
PDB codes: 2qmd(A), 2qmf(A), 2qmg(A), 2qp8(A), 3cib(A), 3cic(A), 3cid(A), 3l59(A), 3l5b(A), 3l5c(A), 3l5d(A), 3l5e(A), 3l5f(A).


 
4. Ligand: GOL × 1
Glycerol
PDB code: 3wb4(A).


 
5. Ligand: URE × 1
Urea
PDB code: 3tpp(A).

 

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