Ligand clusters for UniProt code Q7SSI0

Ligand clusters for Q7SSI0: Protease (Fragment) from Human immunodeficiency virus 1

		Top 6 (of 23) ligand clusters Cluster 1. 13 ligand types 26 ligands Cluster 2. 3 ligand types 3 ligands Cluster 3. 2 ligand types 2 ligands Cluster 4. 2 ligand types 2 ligands Cluster 5. 2 ligand types 2 ligands Cluster 6. 2 ligand types 4 ligands
Representative protein: 2avoA

Structures

PDB		Schematic diagram
2avoA
3oxcA
2nmzA
2i4uA
5t8hA
		more ...

Cluster 1 contains 13 ligand types

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Ligand		Description
		1. Ligand: 017 × 7 darunavir (3r,3as,6ar)-Hexahydrofuro[2,3-B]furan-3-Yl(1s,2r)-3- [[(4-Aminophenyl)sulfonyl](isobutyl)amino]-1- Benzyl-2- Hydroxypropylcarbamate PDB codes: 2hs1(A), 2hs2(A), 2idw(A), 2ieo(A), 3s53(A), 3s54(A), 5e5j(A).
		2. Ligand: ROC × 6 saquinavir (2s)-N-[(2s,3r)-4-[(2s,3s,4as,8as)-3-(Tert- Butylcarbamoyl)-3,4,4a,5,6,7,8,8a-Octahydro-1h- Isoquinolin-2-Yl]-3-Hydroxy-1-Phenyl-Butan-2-Yl]-2- (Quinolin-2-Ylcarbonylamino)butanediamide PDB codes: 2nmy(A), 2nmz(A), 2nnk(A), 2nnp(A), 3oxc(A), 3s56(A).
		3. Ligand: 478 × 2 amprenavir {3-[(4-Amino-Benzenesulfonyl)-Isobutyl-Amino]-1-Benzyl- 2-Hydroxy-Propyl}-Carbamic acid tetrahydro- Furan-3-Yl ester PDB codes: 3s43(B), 5t8h(A).
		4. Ligand: ACY × 1 acetic acid Acetic acid PDB code: 2idw(A).
		5. Ligand: MK1 × 1 indinavir N-[2(r)-Hydroxy-1(s)-Indanyl]-5-[(2(s)-Tertiary butylaminocarbonyl)-4(3-Pyridylmethyl)piperazino]- 4(s)-Hydroxy-2(r)-Phenylmethylpentanamide PDB code: 2avo(A).
		6. Ligand: ASN-LEU-LNT-GLN-ILE × 2 LNT=N-[(2s)-2-Amino-1,1-Dihydroxy-4-Methylpentyl]-L- Threonine. PDB codes: 3b7v(A), 3b80(A).
		7. Ligand: 4UY × 1 (3r,3as,4r,6ar)-4-(Methylamino)hexahydrofuro[2,3- B]furan-3-Yl [(2s,3r)-3-Hydroxy-4-{[(4- Methoxyphenyl) sulfonyl](2-Methylpropyl)amino}-1-Phenylbutan-2- Yl]carbamate PDB code: 6otg(A).
		8. Ligand: ACT × 1 Acetate ion PDB code: 3s56(A).
		9. Ligand: DJR × 1 (3r,3as,6ar)-Hexahydrofuro[2,3-B]furan-3-Yl [(1s,2r)-1- Benzyl-2-Hydroxy-3-{Isobutyl[(4- Methoxyphenyl) sulfonyl]amino}propyl]carbamate PDB code: 2i4u(A).
		10. Ligand: G79 × 1 (3ar,3br,4s,7ar,8as)-Decahydrofuro[2,3-B][1]benzofuran- 4-Yl [(2s,3r)-3-Hydroxy-4-{[(4- Methoxyphenyl) sulfonyl](2-Methylpropyl)amino}-1-Phenylbutan-2- Yl]carbamate PDB code: 4kb9(A).
		11. Ligand: GRL × 1 (3as,5r,6ar)-Hexahydro-2h-Cyclopenta[b]furan-5-Yl (2s, 3s)-3-Hydroxy-4-(4-(Hydroxymethyl)-N- Isobutylphenylsulfonamido)-1-Phenylbutan-2-Ylcarbamate PDB code: 2hb3(A).
		12. Ligand: KVS × 1 N~2~-[(2r,5s)-5-({(2s,3s)-2-[(N-Acetyl-L-Threonyl) amino]-3-Methylpent-4-Enoyl}amino)-2-Butyl-4,4- Dihydroxynonanoyl]-L-Glutaminyl-L-Argininamide PDB code: 6ptp(A).
		13. Ligand: P3V × 1 (3r,3as,6ar)-Hexahydrofuro[2,3-B]furan-3-Yl [(2s)-4- {[(4-Aminophenyl)sulfonyl](2- Methylpropyl)amino}-3,3- Dihydroxy-1-Phenylbutan-2-Yl]carbamate PDB code: 6pu8(A).

Cluster 2 contains 3 ligand types

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Ligand		Description
		1. Ligand: ACY × 1 acetic acid Acetic acid PDB code: 2idw(A).
		2. Ligand: GOL × 1 glycerin Glycerol PDB code: 2avo(A).
_Cl		3. Metal: _CL × 1 PDB code: 4kb9(A).

Cluster 3 contains 2 ligand types

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Ligand		Description
		1. Ligand: DMS × 1 dimethyl sulfoxide Dimethyl sulfoxide PDB code: 2avo(A).
		2. Ligand: GOL × 1 glycerin Glycerol PDB code: 2nnp(A).

Cluster 4 contains 2 ligand types

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Ligand		Description
		1. Ligand: PO4 × 1 Phosphate ion PDB code: 2idw(A).
		2. Ligand: SO4 × 1 Sulfate ion PDB code: 2nmz(A).

Cluster 5 contains 2 ligand types

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Ligand		Description
		1. Ligand: ACY × 1 acetic acid Acetic acid PDB code: 2idw(A).
		2. Ligand: GOL × 1 glycerin Glycerol PDB code: 3s43(B).

Cluster 6 contains 2 ligand types

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Ligand		Description
		1. Ligand: DMS × 1 dimethyl sulfoxide Dimethyl sulfoxide PDB code: 2idw(A).
		2. Ligand: SO4 × 3 Sulfate ion PDB codes: 2avo(A), 2nmz(A), 3oxc(A).