Ligand clusters for UniProt code P42574

Ligand clusters for P42574: Caspase-3 from Homo sapiens

		Top 6 (of 17) ligand clusters Cluster 1. 52 ligand types 174 ligands Cluster 2. 8 ligand types 10 ligands Cluster 3. 1 ligand type 1 ligand Cluster 4. 3 ligand types 3 ligands Cluster 5. 1 ligand type 1 ligand Cluster 6. 1 ligand type 1 ligand
Representative protein: 4pryA

Structures

PDB		Schematic diagram
4pryA
2j32A
3pd1A
3itnA
3pcxA
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Cluster 1 contains 52 ligand types (of which only 20 are listed. Click for all)

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Ligand		Description
		1. Ligand: GOL × 1 glycerin Glycerol PDB code: 3gjr(B).
		2. Ligand: ACE-ASP-GLU-VAL-ASP-0QE × 70 ACE=Acetyl group, 0QE=Chloromethane. PDB codes: 2j30(A), 2j31(A), 2j33(A), 3itn(A), 3pcx(A), 3pd0(A), 3pd1(A), 4eha(A), 4ehd(A), 4ehf(A), 4ehh(A), 4ehk(A), 4ehl(A), 4ehn(A), 4qtx(A), 4qty(A), 4qu0(A), 4qu5(A), 4qu8(A), 4qu9(A), 4qua(A), 4qub(A), 4qud(A), 4que(A), 4qug(A), 4quh(A), 4qui(A), 4quj(A), 4qul(A), 5i9b(A), 5i9t(A), 5iab(A), 5iae(A), 5iag(A), 5iaj(A), 5iak(A), 5ian(A), 5iar(A), 5ias(A), 5ibc(A), 5ibp(A), 5ibr(A), 6bdv(A), 6bfj(A), 6bfk(A), 6bfl(A), 6bfo(A), 6bg0(A), 6bg1(A), 6bg4(A), 6bgk(A), 6bgq(A), 6bgr(A), 6bgs(A), 6bh9(A), 6bha(A),
		3. Ligand: ACE-ASP-GLU-VAL-ASJ × 10 ACE=Acetyl group, ASJ=(3s)-3-Amino-4-Hydroxybutanoic acid. PDB codes: 1pau(A), 2h5i(A), 4dcj(A), 4dco(A), 4dcp(A),
		4. Ligand: ASP-GLU-VAL-ASP-0QE × 5 0QE=Chloromethane. PDB codes: 2cjx(A), 2dko(A), 2j32(A).
		5. Ligand: DTT × 4 2,3-Dihydroxy-1,4-Dithiobutane PDB codes: 4qu8(A), 4que(A), 4qui(A), 5iar(A).
		6. Ligand: MPD × 4 (4s)-2-Methyl-2,4-Pentanediol PDB codes: 2xzd(A), 2y0b(A),
		7. Ligand: PHQ-ASP-GLU-VAL-AA1 × 4 PHQ=Benzyl chlorocarbonate, AA1=[1-(4-Ethoxy-4-Oxobutanoyl)hydrazino]acetic acid. PDB codes: 2c1e(A), 2c2k(A),
		8. Ligand: 0ZZ × 2 5-S-Benzyl-3-({N-[(5-Bromo-2-Methoxyphenyl)acetyl]-L- Valyl}amino)-2,3-Dideoxy-5-Thio-D-Erythro- Pentonic acid PDB codes: 1rhq(A),
		9. Ligand: 158 × 2 3-(2-Mercapto-Acetylamino)-4-Oxo-Pentanoic acid PDB codes: 1nme(A),
		10. Ligand: 3CY × 2 (3s)-3-[({(2s)-5-[(N-Acetyl-L-Alpha-Aspartyl)amino]-4- Oxo-1,2,4,5,6,7-Hexahydroazepino[3,2,1- Hi]indol-2- Yl}carbonyl)amino]-5-(Benzylsulfanyl)-4-Oxopentanoic acid PDB codes: 1rhu(A),
		11. Ligand: ACE-1MH-ASP-B3L-PHE-1U8 × 2 ACE=Acetyl group, 1MH=3-Pyridin-3-Yl-L-Alanine, B3L=(3s)-3-Amino-5-Methylhexanoic acid, 1U8=(3s)-3-Amino-5-[(2,6-Dimethylbenzoyl)oxy]-4- Oxopentanoic acid. PDB codes: 6ckz(A),
		12. 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: 6cl0(A),
		13. Ligand: ACE-ASP-GLU-VAL-FPR × 2 ACE=Acetyl group, FPR=(3s)-3-Amino-4-Oxo-7-Phenylheptanoic acid. PDB codes: 1rhk(A),
		14. Ligand: ACE-ASP-MET-GLN-ASJ × 2 ACE=Acetyl group, ASJ=(3s)-3-Amino-4-Hydroxybutanoic acid. PDB codes: 2h5j(A),
		15. Ligand: ACE-ILE-GLU-PRO-ASP × 2 ACE=Acetyl group. PDB codes: 3gjt(A),
		16. Ligand: ACE-LEU-ASP-GLU-SER-ASA × 2 ACE=Acetyl group, ASA=Aspartic aldehyde. PDB codes: 3edq(A),
		17. Ligand: ACE-TRP-GLU-HIS-ASP × 2 ACE=Acetyl group. PDB codes: 3gjq(A),
		18. Ligand: ACE-TYR-VAL-ALA-ASJ × 2 ACE=Acetyl group, ASJ=(3s)-3-Amino-4-Hydroxybutanoic acid. PDB codes: 3gjs(A),
		19. Ligand: ACE-VAL-ASP-VAL-ALA-ASJ × 2 ACE=Acetyl group, ASJ=(3s)-3-Amino-4-Hydroxybutanoic acid. PDB codes: 2h65(A),
		20. Ligand: ASP-GLU-VAL-MKE × 2 MKE=(4s)-4-Amino-5-Oxohexanoic acid. PDB codes: 5ic4(A),
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Cluster 2 contains 8 ligand types

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Ligand		Description
		1. Ligand: MRD × 3 (4r)-2-Methylpentane-2,4-Diol PDB codes: 2xzd(A), 2xzt(A), 2y0b(A).
		2. Ligand: ACT × 1 Acetate ion PDB code: 4qtx(A).
		3. Ligand: ASP-ASP-ASP-MET × 1 PDB code: 5iag(A).
		4. Ligand: DTT × 1 2,3-Dihydroxy-1,4-Dithiobutane PDB code: 5iab(A).
		5. Ligand: GLY-VAL-ASP-ASP-ASP × 1 PDB code: 4quh(A).
		6. Ligand: LEU-SER-SER × 1 PDB code: 5ian(A).
		7. Ligand: MPD × 1 (4s)-2-Methyl-2,4-Pentanediol PDB code: 2y0b(A).
		8. Ligand: VAL-ASP-ASP-ASP-MET × 1 PDB code: 4que(A).

Cluster 3 contains 1 ligand type

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Ligand		Description
		1. Ligand: ACE-ASP-GLU-VAL-ASP-0QE × 1 ACE=Acetyl group, 0QE=Chloromethane. PDB code: 4qui(A).

Cluster 4 contains 3 ligand types

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Ligand		Description
		1. Ligand: MPD × 1 (4s)-2-Methyl-2,4-Pentanediol PDB code: 4quj(A).
		2. Ligand: MRD × 1 (4r)-2-Methylpentane-2,4-Diol PDB code: 4quh(A).
_Na		3. Metal: _NA × 1 PDB code: 6bg4(A).

Cluster 5 contains 1 ligand type

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Ligand		Description
		1. Ligand: MRD × 1 (4r)-2-Methylpentane-2,4-Diol PDB code: 4quh(A).

Cluster 6 contains 1 ligand type

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Ligand		Description
		1. Ligand: ACT × 1 Acetate ion PDB code: 5i9t(A).