Ligand clusters for UniProt code P55210

Ligand clusters for P55210: Caspase-7 from Homo sapiens

		6 ligand clusters Cluster 1. 20 ligand types 47 ligands Cluster 2. 6 ligand types 21 ligands Cluster 3. 1 ligand type 12 ligands Cluster 4. 2 ligand types 5 ligands Cluster 5. 1 ligand type 2 ligands Cluster 6. 1 ligand type 2 ligands
Representative protein: 1gqfA

Structures

PDB		Schematic diagram
1gqfA
4feaB
4hqrA
4jr1A
1shlA
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Cluster 1 contains 20 ligand types

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Ligand		Description
		1. Ligand: ACE-ASP-GLU-VAL-ASJ × 8 ACE=Acetyl group, ASJ=(3s)-3-Amino-4-Hydroxybutanoic acid. PDB codes: 1f1j(A), 3h1p(A), 4hqr(A), 4zvr(A), 4zvs(A),
		2. Ligand: ACE-VAL-GLU-ILE-ASJ × 6 ACE=Acetyl group, ASJ=(3s)-3-Amino-4-Hydroxybutanoic acid. PDB codes: 4zvo(A), 4zvt(A), 4zvu(A),
		3. Ligand: ACE-1MH-ASP-PF5-PHE-1U8 × 2 ACE=Acetyl group, 1MH=3-Pyridin-3-Yl-L-Alanine, PF5=2,3,4,5,6-Pentafluoro-L-Phenylalanine, 1U8=(3s)-3-Amino-5-[(2,6-Dimethylbenzoyl)oxy]-4- Oxopentanoic acid. PDB codes: 6cl2(A),
		4. Ligand: ACE-ASP-ASN-LEU-ASJ × 2 ACE=Acetyl group, ASJ=(3s)-3-Amino-4-Hydroxybutanoic acid. PDB codes: 2qlf(A),
		5. Ligand: ACE-ASP-GLN-MET-ASJ × 2 ACE=Acetyl group, ASJ=(3s)-3-Amino-4-Hydroxybutanoic acid. PDB codes: 2ql9(A),
		6. Ligand: ACE-ASP-GLU-VAL-AKZ-0QE × 2 ACE=Acetyl group, AKZ=(3s)-3-Amino-4,4-Dihydroxybutanoic acid, 0QE=Chloromethane. PDB codes: 4jr1(A),
		7. Ligand: ACE-ASP-GLU-VAL-ASA × 2 ACE=Acetyl group, ASA=Aspartic aldehyde. PDB codes: 4zvp(A),
		8. Ligand: ACE-ASP-GLU-VAL-ASP × 2 ACE=Acetyl group. PDB codes: 1mia(A),
		9. Ligand: ACE-ASP-MET-GLN-ASJ × 2 ACE=Acetyl group, ASJ=(3s)-3-Amino-4-Hydroxybutanoic acid. PDB codes: 2ql5(A),
		10. Ligand: ACE-GLU-SER-MET-ASJ × 2 ACE=Acetyl group, ASJ=(3s)-3-Amino-4-Hydroxybutanoic acid. PDB codes: 2qlb(A),
		11. Ligand: ACE-ILE-GLU-PRO-ASJ × 2 ACE=Acetyl group, ASJ=(3s)-3-Amino-4-Hydroxybutanoic acid. PDB codes: 2ql7(A),
		12. Ligand: ACE-LEU-ASP-GLU-SER-ASJ × 2 ACE=Acetyl group, ASJ=(3s)-3-Amino-4-Hydroxybutanoic acid. PDB codes: 3edr(A),
		13. Ligand: ACE-TRP-GLU-HIS-ASJ × 2 ACE=Acetyl group, ASJ=(3s)-3-Amino-4-Hydroxybutanoic acid. PDB codes: 2qlj(A),
		14. Ligand: ACE-TYR-VAL-ALA-ASP × 2 ACE=Acetyl group. PDB codes: 3ibc(A),
		15. Ligand: ACE-VAL-GLU-ILE-ASA × 2 ACE=Acetyl group, ASA=Aspartic aldehyde. PDB codes: 4zvq(A),
		16. Ligand: ASP-GLU-VAL-MKE × 2 MKE=(4s)-4-Amino-5-Oxohexanoic acid. PDB codes: 5ic6(A),
		17. Ligand: B3L-PHE-1U8 × 2 B3L=(3s)-3-Amino-5-Methylhexanoic acid, 1U8=(3s)-3-Amino-5-[(2,6-Dimethylbenzoyl)oxy]-4- Oxopentanoic acid. PDB codes: 6cl1(A),
		18. Ligand: ACE-1MH-ASP-B3L-HLX-1U8 × 1 ACE=Acetyl group, 1MH=3-Pyridin-3-Yl-L-Alanine, B3L=(3s)-3-Amino-5-Methylhexanoic acid, HLX=5-Methyl-L-Norleucine, 1U8=(3s)-3-Amino-5-[(2,6-Dimethylbenzoyl)oxy]-4- Oxopentanoic acid. PDB code: 4jj8(A).
		19. Ligand: ACE-ASP-GLU-VAL-ASP-0QE × 1 ACE=Acetyl group, 0QE=Chloromethane. PDB code: 4jr2(A).
		20. Ligand: SO4 × 1 Sulfate ion PDB code: 1gqf(A).
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Cluster 2 contains 6 ligand types

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Ligand		Description
		1. Ligand: CIT × 10 citric acid Citric acid PDB codes: 2ql5(A), 2ql7(A), 2ql9(A), 2qlb(A), 2qlj(A),
		2. Ligand: 0TE × 4 Chloro{methyl hydrogenato(3-)-Kappa~2~n,S [pyridin-2- Yl(pyridin-2(1h)-Ylidene- Kappan) methyl]carbonodithiohydrazonate}copper PDB codes: 4fea(A),
		3. Ligand: NXN × 3 2-(2,4-Dichloro-Phenoxy)-N-(2-Mercapto-Ethyl)- Acetamide PDB codes: 1shj(A),
		4. Ligand: FXN × 2 5-Fluoro-1h-Indole-2-Carboxylic acid-(2-Mercapto- Ethyl)-Amide PDB codes: 1shl(A),
		5. Ligand: 8YJ × 1 2-{[2-(4-Chlorophenyl)-2-Oxoethyl]sulfanyl}benzoic acid PDB code: 5v6z(B).
		6. Ligand: 8YM × 1 2-[(2-Acetylphenyl)sulfanyl]benzoic acid PDB code: 5v6u(B).

Cluster 3 contains 1 ligand type

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Ligand		Description
		1. Ligand: GLN-GLY-HIS-GLY-GLU × 12 PDB codes: 2ql5(A), 2ql7(A), 2ql9(A), 2qlb(A), 2qlf(A), 2qlj(A),

Cluster 4 contains 2 ligand types

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Ligand		Description
_Cl		1. Metal: _CL × 3 PDB codes: 4jr1(A), 4jr2(A).
		2. Ligand: SO4 × 2 Sulfate ion PDB codes: 1f1j(A), 1shj(B).

Cluster 5 contains 1 ligand type

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Ligand		Description
		1. Ligand: SO4 × 2 Sulfate ion PDB codes: 1shj(A),

Cluster 6 contains 1 ligand type

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Ligand		Description
		1. Ligand: SO4 × 2 Sulfate ion PDB codes: 1shj(A),