Ligand clusters for UniProt code P25774

Ligand clusters for P25774: Cathepsin S OS=Homo sapiens GN=CTSS PE=1 SV=3

		Top 6 (of 14) ligand clusters Cluster 1. 55 ligand types 69 ligands Cluster 2. 2 ligand types 2 ligands Cluster 3. 1 ligand type 1 ligand Cluster 4. 2 ligand types 2 ligands Cluster 5. 1 ligand type 2 ligands Cluster 6. 1 ligand type 1 ligand
Representative protein: 5qcdA

Structures

PDB		Schematic diagram
5qcdA
3iejA
2g6dA
5qciA
5qc3A
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Cluster 1 contains 55 ligand types (of which only 20 are listed. Click for all)

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Ligand		Description
_Zn		1. Metal: _ZN × 1 PDB code: 2hh5(B).
		2. Ligand: SO4 × 7 Sulfate ion PDB codes: 5qca(A), 5qcd(A), 5qcf(A), 5qcg(A), 5qch(A), 5qci(A), 5qcj(A).
		3. Ligand: 2FC × 2 N-[(8r)-8-(Benzoylamino)-5,6,7,8-Tetrahydronaphthalen- 2-Yl]-4-Methylpiperazine-1-Carboxamide PDB codes: 4p6e(A),
		4. Ligand: BJD × 2 N-Benzyl-1-{2-Chloro-5-[(2-Chloro-5-{5- (Methylsulfonyl)-1-[3-(Morpholin-4-Yl)propyl]-4,5,6,7- Tetrahydro-1h-Pyrazolo[4,3-C]pyridin-3-Yl}phenyl) ethynyl]phenyl}methanamine PDB codes: 5qce(A), 5qcf(A).
		5. Ligand: BJJ × 2 N-Benzyl-1-{2-Chloro-5-[2-(2-Chloro-5-{5- (Methylsulfonyl)-1-[3-(Morpholin-4-Yl)propyl]-4,5,6,7- Tetrahydro-1h-Pyrazolo[4,3-C]pyridin-3-Yl}phenyl) ethyl]phenyl}methanamine PDB codes: 5qcg(A),
		6. Ligand: CRJ × 2 N-(1-Cyanocyclopropyl)-3-({[(2s)-5-Oxopyrrolidin-2- Yl]methyl}sulfonyl)-N~2~-[(1s)-2,2,2-Trifluoro- 1-(4- Fluorophenyl)ethyl]-L-Alaninamide PDB codes: 2fq9(A),
		7. Ligand: GNQ × 2 N-[(1r)-1-[(Benzylsulfonyl)methyl]-2-{[(1s)-1-Methyl- 2-{[4- (Trifluoromethoxy)phenyl]amino}ethyl]amino}-2- Oxoethyl]morpholine-4-Carboxamide PDB codes: 2hh5(B),
		8. Ligand: H7J × 2 N-[(1s)-1-{1-[(1r,3e)-1-Acetylpent-3-En-1-Yl]-1h-1,2, 3-Triazol-4-Yl}-1,2-Dimethylpropyl]benzamide PDB codes: 2h7j(A), 2hxz(A).
		9. Ligand: N2A × 2 N-[2-Chloro-5-(1-{3-[4-(6-Chloro-3-Methyl-2-Oxo-2,3- Dihydro-1h-Benzimidazol-1-Yl)piperidin-1- Yl]propyl}-6- Oxo-1,6-Dihydropyrimidin-5-Yl)benzyl]-4- Fluorobenzamide PDB codes: 3mpe(A), 5qby(A).
		10. Ligand: N2D × 2 N-[2-Chloro-5-(1-{3-[4-(6-Chloro-3-Methyl-2-Oxo-2,3- Dihydro-1h-Benzimidazol-1-Yl)piperidin-1- Yl]propyl}-6- Oxo-1,6-Dihydropyridazin-3-Yl)benzyl]benzamide PDB codes: 3mpf(A), 5qbv(A).
		11. Ligand: 23Z × 1 (2r)-1-{5-Acetyl-3-[3-{[2-Oxo-2-(1h-Pyrrol-1-Yl) ethyl]sulfanyl}-4-(Trifluoromethyl)phenyl]- 4,5,6,7- Tetrahydro-1h-Pyrazolo[4,3-C]pyridin-1-Yl}-3-[4-(1- Hydroxy-1-Methylethyl)piperidin-1- Yl]propan-2-Ol PDB code: 3kwn(A).
		12. Ligand: 2FZ × 1 (3r,4s)-4-[(4-Fluorobenzoyl)amino]-6-[4-(Oxetan-3-Yl) piperazin-1-Yl]-3,4-Dihydro-2h-Chromen-3- Yl methylcarbamate PDB code: 4p6g(A).
		13. Ligand: 599 × 1 2-[3-{4-Chloro-3-[(4-Chlorophenyl)ethynyl]phenyl}-1-(3- Morpholin-4-Ylpropyl)-1,4,6,7-Tetrahydro- 5h- Pyrazolo[4,3-C]pyridin-5-Yl]-2-Oxoethanol PDB code: 3iej(A).
		14. Ligand: 935 × 1 (E)-1-(6-{4-[3-(4-Methylpiperazin-1-Yl)propoxy]-3- (Trifluoromethyl)phenyl}pyridin-2-Yl)methanimine PDB code: 3n3g(A).
		15. Ligand: B8J × 1 1-[1-(3-{5-(1h-Imidazole-5-Carbonyl)-3-[4- (Trifluoromethyl)phenyl]-4,5,6,7-Tetrahydro-1h- Pyrazolo[4,3-C]pyridin-1-Yl}propyl)piperidin-4-Yl]-3- Methyl-1,3-Dihydro-2h-Benzimidazol-2-One PDB code: 5qbu(A).
		16. Ligand: B8S × 1 N-{[2-Chloro-5-(2-{3-[4-(6-Chloro-3-Methyl-2-Oxo-2,3- Dihydro-1h-Benzimidazol-1-Yl)piperidin-1- Yl]propyl}-3- Oxo-2,3-Dihydropyridazin-4-Yl)phenyl]methyl}-4- Fluorobenzamide PDB code: 5qbw(A).
		17. Ligand: B8V × 1 (2s)-1-[4-(2-Methoxyphenyl)piperidin-1-Yl]-3-{3-[3-{[2- (Piperidin-1-Yl)ethyl]sulfanyl}-4- (Trifluoromethyl) phenyl]-4,5,6,7-Tetrahydro-1h-Pyrazolo[4,3-C]pyridin- 1-Yl}propan-2-Ol PDB code: 5qbx(A).
		18. Ligand: B8Y × 1 N-{[2-Chloro-5-(4-{3-[4-(6-Chloro-3-Methyl-2-Oxo-2,3- Dihydro-1h-Benzimidazol-1-Yl)piperidin-1- Yl]propyl}-3- Oxo-3,4-Dihydropyrazin-2-Yl)phenyl]methyl}-4- Fluorobenzamide PDB code: 5qbz(A).
		19. Ligand: B9S × 1 (2s)-1-(4,4-Dimethylpiperidin-1-Yl)-3-{3-[3-({[(4- Fluorophenyl)methyl]amino}methyl)-4- (Trifluoromethyl) phenyl]-5-(Methylsulfonyl)-4,5,6,7-Tetrahydro-1h- Pyrazolo[4,3-C]pyridin-1- Yl}propan-2-Ol PDB code: 5qc1(A).
		20. Ligand: B9Y × 1 1-{3-[3-{[2-(4-Fluoropiperidin-1-Yl)ethyl]sulfanyl}-4- (Trifluoromethyl)phenyl]-1-[(2s)-2-Hydroxy- 3- (Piperidin-1-Yl)propyl]-1,4,6,7-Tetrahydro-5h- Pyrazolo[4,3-C]pyridin-5-Yl}-2-Hydroxyethan-1- One PDB code: 5qc3(A).
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Cluster 2 contains 2 ligand types

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Ligand		Description
		1. Ligand: 93N × 1 6-{4-[3-(4-Methylpiperazin-1-Yl)propoxy]-3- (Trifluoromethyl)phenyl}pyridine-2-Carbonitrile PDB code: 3n3g(A).
		2. Ligand: PEG × 1 Di(hydroxyethyl)ether PDB code: 3n3g(A).

Cluster 3 contains 1 ligand type

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Ligand		Description
		1. Ligand: 2FZ × 1 (3r,4s)-4-[(4-Fluorobenzoyl)amino]-6-[4-(Oxetan-3-Yl) piperazin-1-Yl]-3,4-Dihydro-2h-Chromen-3- Yl methylcarbamate PDB code: 4p6g(A).

Cluster 4 contains 2 ligand types

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Ligand		Description
		1. Ligand: H7J × 1 N-[(1s)-1-{1-[(1r,3e)-1-Acetylpent-3-En-1-Yl]-1h-1,2, 3-Triazol-4-Yl}-1,2-Dimethylpropyl]benzamide PDB code: 2hxz(A).
		2. Ligand: SO4 × 1 Sulfate ion PDB code: 5qca(A).

Cluster 5 contains 1 ligand type

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Ligand		Description
		1. Ligand: GOL × 2 glycerin Glycerol PDB codes: 5qcf(A), 5qci(A).

Cluster 6 contains 1 ligand type

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Ligand		Description
		1. Ligand: SO4 × 1 Sulfate ion PDB code: 2hhn(A).