Ligand clusters for UniProt code P29466

Ligand clusters for P29466: Caspase-1 from Homo sapiens

		5 ligand clusters Cluster 1. 20 ligand types 61 ligands Cluster 2. 2 ligand types 3 ligands Cluster 3. 1 ligand type 1 ligand Cluster 4. 1 ligand type 1 ligand Cluster 5. 1 ligand type 1 ligand
Representative protein: 3e4cA

Structures

PDB		Schematic diagram
3e4cA
5mmvA
5mtkA
1bmqA
1ibcA
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Cluster 1 contains 20 ligand types

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Ligand		Description
		1. Ligand: PHQ-VAL-ALA-ASP-CF0 × 24 PHQ=Benzyl chlorocarbonate, CF0=Fluoromethane. PDB codes: 2h48(A), 2h4w(A), 2h4y(A), 2h51(A), 2h54(A), 2hbq(A), 2hbr(A), 2hby(A), 2hbz(A), 3d6f(A), 3d6h(A), 3d6m(A),
		2. Ligand: 158 × 2 3-(2-Mercapto-Acetylamino)-4-Oxo-Pentanoic acid PDB codes: 1rwk(A),
		3. Ligand: 3NS × 2 (3s)-4-Hydroxy-3-{[(2s)-4-{[2-(2-Methyl-1h- Benzimidazol-1-Yl)ethyl]amino}-2-(1-Methylethyl)-4- Oxobutanoyl]amino}butanoic acid PDB codes: 3ns7(A),
		4. Ligand: 4QB × 2 3-{2-Ethyl-6-[4-(Quinoxalin-2-Ylamino)-Benzoylamino]- Hexanoylamino}-4-Oxo-Butyric acid PDB codes: 1rwn(A),
		5. Ligand: 5PH × 2 5-[5-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-5-Phenyl- Pentylsulfamoyl]-2-Hydroxy-Benzoic acid PDB codes: 1rwv(A),
		6. Ligand: ACE-PHE-LEU-THR-ASP-0QE × 2 ACE=Acetyl group, 0QE=Chloromethane. PDB codes: 6bz9(A),
		7. Ligand: ACE-TRP-GLU-HIS-ASA × 2 ACE=Acetyl group, ASA=Aspartic aldehyde. PDB codes: 1ibc(A),
		8. Ligand: ACE-TYR-VAL-ALA-ASA × 2 ACE=Acetyl group, ASA=Aspartic aldehyde. PDB codes: 1ice(A),
		9. Ligand: BTH × 2 4-Oxo-3-{6-[4-(Quinoxalin-2-Ylamino)-Benzoylamino]-2- Thiophen-2-Yl-Hexanoylamino}-Pentanoic acid PDB codes: 1rwo(A),
		10. Ligand: CVE × 2 (3~{s})-3-[[(2~{r})-2-[3-Methyl-2,6-Bis(oxidanylidene)- 5-[[4-(Quinoxalin-2- Ylamino) phenyl]carbonylamino]pyrimidin-1-Yl]propanoyl]amino]- 4-Oxidanyl-Butanoic acid PDB codes: 6f6r(A),
		11. Ligand: HQC × 2 3-{6-[(8-Hydroxy-Quinoline-2-Carbonyl)-Amino]-2- Thiophen-2-Yl-Hexanoylamino}-4-Oxo-Butyri acid PDB codes: 1rwp(A),
		12. Ligand: MLI × 2 Malonate ion PDB codes: 1sc3(A),
		13. Ligand: MNO × 2 (3s)-N-Methanesulfonyl-3-({1-[N-(2-Naphtoyl)-L-Valyl]- L-Prolyl}amino)-4-Oxobutanamide PDB codes: 1bmq(A),
		14. Ligand: N7N × 2 (3~{s})-3-[[(3~{s},6~{s},10~{a}~{s})-6-(Isoquinolin-1- Ylcarbonylamino)-5-Oxidanylidene- 2,3,6,7,8,9,10, 10~{a}-Octahydro-1~{h}-Pyrrolo[1,2-A]azocin-3- Yl]carbonylamino]-4-Oxidanyl- Butanoic acid PDB codes: 5mtk(A),
		15. Ligand: OQB × 2 4-Oxo-3-[(6-{[4-(Quinoxalin-2-Ylamino)-Benzoylamino]- Methyl}-Pyridine-3-Carbonyl)-Amino]- Butyric acid PDB codes: 1rww(A),
		16. Ligand: P7S × 2 N-(4-Amino-3-Chlorobenzene-1-Carbonyl)-3-Methyl-L- Valyl-N-[(2s)-1-Carboxy-3-Oxopropan-2-Yl]-L- Prolinamide PDB codes: 6pzp(A),
		17. Ligand: Q2Y × 2 4-Oxo-3-[2-(5-{[4-(Quinoxalin-2-Ylamino)-Benzoylamino]- Methyl}-Thiophen-2-Yl)-Acetylamino]- Pentanoic acid PDB codes: 1rwm(A),
		18. Ligand: WE0 × 2 (3~{s})-3-[[(3~{s})-2-[(2~{s})-3-Methyl-2-(Naphthalen- 2-Ylcarbonylamino)butanoyl]-4-Oxidanyl-2- Azabicyclo[2.2.2]octan-3-Yl]carbonylamino]-4-Oxidanyl- Butanoic acid PDB codes: 5mmv(A),
		19. Ligand: YBH × 2 4-Oxo-3-{6-[4-(Quinoxalin-2-Yloxy)-Benzoylamino]-2- Thiophen-2-Yl-Hexanoylamino}-Butyric acid PDB codes: 1rwx(A),
_Cl		20. Metal: _CL × 1 PDB code: 1sc1(B).
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Cluster 2 contains 2 ligand types

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Ligand		Description
		1. Ligand: F1G × 2 1-Methyl-3-Trifluoromethyl-1h-Thieno[2,3-C]pyrazole-5- Carboxylic acid (2-Mercapto-Ethyl)-Amide PDB codes: 2fqq(A),
		2. Ligand: SO4 × 1 Sulfate ion PDB code: 6f6r(A).

Cluster 3 contains 1 ligand type

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Ligand		Description
		1. Ligand: PEG × 1 Di(hydroxyethyl)ether PDB code: 6bz9(A).

Cluster 4 contains 1 ligand type

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Ligand		Description
		1. Ligand: PEG × 1 Di(hydroxyethyl)ether PDB code: 6bz9(A).

Cluster 5 contains 1 ligand type

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Ligand		Description
_Mg		1. Metal: _MG × 1 PDB code: 3e4c(A).