Ligand clusters for UniProt code P00519

Ligand clusters for P00519: Tyrosine-protein kinase ABL1 from Homo sapiens

		Top 6 (of 33) ligand clusters Cluster 1. 28 ligand types 46 ligands Cluster 2. 7 ligand types 8 ligands Cluster 3. 4 ligand types 4 ligands Cluster 4. 5 ligand types 17 ligands Cluster 5. 3 ligand types 3 ligands Cluster 6. 1 ligand type 1 ligand
Representative protein: 2fo0A

Structures

PDB		Schematic diagram
2fo0A
1oplA
5mo4A
4wa9B
2hziA
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Cluster 1 contains 28 ligand types (of which only 20 are listed. Click for all)

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Ligand		Description
		1. Ligand: ADP × 1 Adenosine-5'-Diphosphate PDB code: 2g2i(A).
		2. Ligand: STI × 5 imatinib 4-(4-Methyl-Piperazin-1-Ylmethyl)-N-[4-Methyl-3-(4- Pyridin-3-Yl-Pyrimidin-2-Ylamino)-Phenyl]- Benzamide PDB codes: 2hyy(A), 3pyy(A), 6npe(A), 6npu(A), 6npv(A).
		3. Ligand: AXI × 3 axitinib Axitinib PDB codes: 4twp(A), 4wa9(B),
		4. Ligand: NIL × 3 nilotinib Nilotinib PDB codes: 3cs9(A), 5mo4(A).
		5. Ligand: 1N1 × 2 dasatinib N-(2-Chloro-6-Methylphenyl)-2-({6-[4-(2-Hydroxyethyl) piperazin-1-Yl]-2-Methylpyrimidin-4- Yl}amino)-1,3- Thiazole-5-Carboxamide PDB codes: 2gqg(A), 4xey(A).
_Mg		6. Metal: _MG × 2 PDB codes: 2g1t(A), 2v7a(A).
		7. Ligand: DB8 × 1 bosutinib 4-[(2,4-Dichloro-5-Methoxyphenyl)amino]-6-Methoxy-7-[3- (4-Methylpiperazin-1-Yl)propoxy]quinoline- 3- Carbonitrile PDB code: 3ue4(A).
		8. Ligand: 112 × 1 Thiophosphoric acid o-((Adenosyl-Phospho)phospho)-S- Acetamidyl-Diester PDB code: 2g2f(A).
		9. Ligand: P16 × 3 6-(2,6-Dichlorophenyl)-2-{[3-(Hydroxymethyl) phenyl]amino}-8-Methylpyrido[2,3-D]pyrimidin-7(8h)-One PDB codes: 1opl(A), 2fo0(A), 2g2h(A).
		10. Ligand: JIN × 1 6-(2,6-Dichlorophenyl)-2-[(4-Fluoro-3-Methylphenyl) amino]-8-Methylpyrido[2,3-D]pyrimidin-7(8h)-One PDB code: 2hzi(A).
		11. Ligand: GIN × 2 2-{[(6-Oxo-1,6-Dihydropyridin-3-Yl)methyl]amino}-N-[4- Propyl-3-(Trifluoromethyl)phenyl]benzamide PDB codes: 2hz0(A),
		12. Ligand: 7MP × 1 7-Amino-1-Methyl-3-(2-Methyl-5-{[3-(Trifluoromethyl) benzoyl]amino}phenyl)-2-Oxo-2,3- Dihydropyrimido[4,5- D]pyrimidin-1-Ium PDB code: 2hiw(A).
		13. Ligand: VX6 × 1 Cyclopropanecarboxylic acid {4-[4-(4-Methyl-Piperazin- 1-Yl)-6-(5-Methyl-2h-Pyrazol-3-Ylamino)- Pyrimidin-2- Ylsulfanyl]-Phenyl}-Amide PDB code: 2f4j(A).
		14. Ligand: MXE × 3 2-Methoxyethanol PDB codes: 4zog(A),
		15. Ligand: 112 × 1 Thiophosphoric acid o-((Adenosyl-Phospho)phospho)-S- Acetamidyl-Diester PDB code: 2g1t(A).
		16. Ligand: 66K × 2 4-[(4-Methylpiperazin-1-Yl)methyl]-N-(4-Methyl-3-{[1- (Pyridin-3-Ylcarbonyl)piperidin-4- Yl]oxy}phenyl)-3- (Trifluoromethyl)benzamide PDB codes: 5hu9(A),
		17. Ligand: 919 × 2 4-[4-({[3-Tert-Butyl-1-(Quinolin-6-Yl)-1h-Pyrazol-5- Yl]carbamoyl}amino)-3-Fluorophenoxy]-N- Methylpyridine- 2-Carboxamide PDB codes: 3qri(A), 3qrj(A).
		18. Ligand: EDO × 2 1,2-Ethanediol PDB codes: 4yc8(A), 5hu9(A).
		19. Ligand: VX6 × 1 Cyclopropanecarboxylic acid {4-[4-(4-Methyl-Piperazin- 1-Yl)-6-(5-Methyl-2h-Pyrazol-3-Ylamino)- Pyrimidin-2- Ylsulfanyl]-Phenyl}-Amide PDB code: 4zog(A).
		20. Ligand: 406 × 1 N-[3-(4,5'-Bipyrimidin-2-Ylamino)-4-Methylphenyl]-4- {[(3s)-3-(Dimethylamino)pyrrolidin-1- Yl]methyl}-3- (Trifluoromethyl)benzamide PDB code: 2e2b(A).
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Cluster 2 contains 7 ligand types

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Ligand		Description
		1. Ligand: MYR × 2 Myristic acid PDB codes: 1opl(A), 2fo0(A).
		2. Ligand: 3YY × 1 (5r)-5-[3-(4-Fluorophenyl)-1-Phenyl-1h-Pyrazol-4- Yl]imidazolidine-2,4-Dione PDB code: 3pyy(A).
		3. Ligand: AY7 × 1 Asciminib PDB code: 5mo4(A).
		4. Ligand: EDO × 1 1,2-Ethanediol PDB code: 5hu9(A).
		5. Ligand: KWD × 1 2-Cyano-~{N}-[4-(3,4-Dichlorophenyl)-1,3-Thiazol-2- Yl]ethanamide PDB code: 6npe(A).
		6. Ligand: KWP × 1 ~{N}-[(4~{s})-2-(3,4-Dichlorophenyl)-4-(2- Hydroxyethyl)-3,4-Dihydropyrazol-5-Yl]pyridine-4- Carboxamide PDB code: 6npv(A).
		7. Ligand: KWV × 1 ~{N}-[2-(3,4-Dichlorophenyl)-3,4-Dihydropyrazol-5- Yl]ethanamide PDB code: 6npu(A).

Cluster 3 contains 4 ligand types

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Ligand		Description
		1. Ligand: GOL × 1 glycerin Glycerol PDB code: 5dc9(A).
		2. Ligand: 4ST × 1 1,2,3,4-Tetrahydrogen-Staurosporine PDB code: 2hz4(A).
		3. Ligand: 3YY × 1 (5r)-5-[3-(4-Fluorophenyl)-1-Phenyl-1h-Pyrazol-4- Yl]imidazolidine-2,4-Dione PDB code: 3pyy(A).
		4. Ligand: IMD × 1 Imidazole PDB code: 5dc9(A).

Cluster 4 contains 5 ligand types

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Ligand		Description
		1. Ligand: GOL × 4 glycerin Glycerol PDB codes: 3eg0(A), 3eg2(A), 3eg3(A), 3egu(A).
		2. Ligand: 4ST × 1 1,2,3,4-Tetrahydrogen-Staurosporine PDB code: 2hz4(A).
		3. Ligand: PEG × 8 Di(hydroxyethyl)ether PDB codes: 4j9b(A), 4j9c(A), 4jjb(A), 4jjc(A), 5oaz(A),
		4. Ligand: SO4 × 3 Sulfate ion PDB codes: 1bbz(A), 2o88(A), 3eg1(A).
		5. Ligand: EDO × 1 1,2-Ethanediol PDB code: 5hu9(A).

Cluster 5 contains 3 ligand types

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Ligand		Description
		1. Ligand: PEG × 1 Di(hydroxyethyl)ether PDB code: 4jjd(A).
		2. Ligand: SO4 × 1 Sulfate ion PDB code: 4j9f(A).
_Na		3. Metal: _NA × 1 PDB code: 4jjd(A).

Cluster 6 contains 1 ligand type

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Ligand		Description
		1. Ligand: MES × 1 2-(N-Morpholino)-Ethanesulfonic acid PDB code: 4zog(A).