Ligand clusters for UniProt code Q08881

Ligand clusters for Q08881: Tyrosine-protein kinase ITK/TSK from Homo sapiens

		Top 6 (of 10) ligand clusters Cluster 1. 32 ligand types 44 ligands Cluster 2. 5 ligand types 5 ligands Cluster 3. 1 ligand type 1 ligand Cluster 4. 1 ligand type 1 ligand Cluster 5. 1 ligand type 1 ligand Cluster 6. 1 ligand type 2 ligands
Representative protein: 4hctA

Structures

PDB		Schematic diagram
4hctA
3t9tA
4m0yA
4m15A
4hcuA
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Cluster 1 contains 32 ligand types (of which only 20 are listed. Click for all)

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Ligand		Description
		1. Ligand: B49 × 1 sunitinib N-[2-(Diethylamino)ethyl]-5-[(Z)-(5-Fluoro-2-Oxo-1,2- Dihydro-3h-Indol-3-Ylidene)methyl]-2,4- Dimethyl-1h- Pyrrole-3-Carboxamide PDB code: 3miy(A).
		2. Ligand: GOL × 1 glycerin Glycerol PDB code: 3t9t(A).
		3. Ligand: STU × 2 Staurosporine PDB codes: 1sm2(A), 1snu(A).
		4. Ligand: G5K × 4 1-[(3s)-3-{[4-(Morpholin-4-Ylmethyl)-6-([1, 3]thiazolo[5,4-B]pyridin-2-Ylamino)pyrimidin-2- Yl]amino}pyrrolidin-1-Yl]prop-2-En-1-One PDB codes: 4kio(A),
		5. Ligand: QWS × 3 4-(Carbamoylamino)-1-[7-(Propan-2-Yloxy)naphthalen-1- Yl]-1h-Pyrazole-3-Carboxamide PDB codes: 4m14(A), 4m15(A).
		6. Ligand: 0F2 × 2 3-[4-(2-Morpholin-4-Ylethoxy)-2-(1~{h}-Thieno[3,2- C]pyrazol-3-Yl)-1~{h}-Indol-6-Yl]pentan-3-Ol PDB codes: 3v5j(A),
		7. Ligand: 477 × 2 3-{2-[5-(Difluoromethyl)-2h-Thieno[3,2-C]pyrazol-3-Yl]- 1h-Indol-6-Yl}pentan-3-Ol PDB codes: 3v8t(A),
		8. Ligand: G6K × 2 1-[(3s)-3-{[4-(Morpholin-4-Ylmethyl)-6-([1, 3]thiazolo[5,4-B]pyridin-2-Ylamino)pyrimidin-2- Yl]amino}pyrrolidin-1-Yl]propan-1-One PDB codes: 4kio(C),
		9. Ligand: M0Y × 2 4-(Carbamoylamino)-1-(Naphthalen-1-Yl)-1h-Pyrazole-3- Carboxamide PDB codes: 4m0y(A),
		10. Ligand: M0Z × 2 4-(Carbamoylamino)-1-(7-Methoxynaphthalen-1-Yl)-1h- Pyrazole-3-Carboxamide PDB codes: 4m0z(A),
		11. Ligand: PQC × 2 3-[(8-Phenylthieno[2,3-H]quinazolin-2-Yl) amino]benzenesulfonamide PDB codes: 3qgw(A), 3qgy(A).
		12. Ligand: 0G1 × 1 3-[3-(4-Methoxyphenyl)-2-(1h-Thieno[3,2-C]pyrazol-3- Yl)-1h-Indol-6-Yl]pentan-3-Ol PDB code: 3v5l(A).
		13. Ligand: 0G2 × 1 3-[2-(5-Phenyl-2h-Thieno[3,2-C]pyrazol-3-Yl)-1h-Indol- 6-Yl]pentan-3-Ol PDB code: 3v8w(A).
		14. Ligand: 13J × 1 3-{4-Amino-1-[(3s)-1-Propanoylpiperidin-3-Yl]-1h- Pyrazolo[3,4-D]pyrimidin-3-Yl}-N-[4-(Propan-2- Yl) phenyl]benzamide PDB code: 4hcv(A).
		15. Ligand: 13L × 1 3-{4-Amino-1-[(3r)-1-Propanoylpiperidin-3-Yl]-1h- Pyrazolo[3,4-D]pyrimidin-3-Yl}-N-[4-(Propan-2- Yl) phenyl]benzamide PDB code: 4hcu(A).
		16. Ligand: 18R × 1 3-{1-[(3r)-1-Acryloylpiperidin-3-Yl]-4-Amino-1h- Pyrazolo[3,4-D]pyrimidin-3-Yl}-N-(3-Tert- Butylphenyl) benzamide PDB code: 4hct(A).
		17. Ligand: 1E0 × 1 4-(Carbamoylamino)-1-(7-Propoxynaphthalen-1-Yl)-1h- Pyrazole-3-Carboxamide PDB code: 4m13(A).
		18. Ligand: 1YZ × 1 4-(Carbamoylamino)-1-(7-Ethoxynaphthalen-1-Yl)-1h- Pyrazole-3-Carboxamide PDB code: 4m12(A).
		19. Ligand: 29Y × 1 (1s,2s)-2-{4-[(Dimethylamino)methyl]phenyl}-N-[6-(1h- Pyrazol-4-Yl)-1,3-Benzothiazol-2- Yl]cyclopropanecarboxamide PDB code: 4mf1(A).
		20. Ligand: 29Z × 1 (1s,2s)-2-{4-[(Dimethylamino)methyl]phenyl}-N-[6- (Pyridin-3-Yl)-1,3-Benzothiazol-2- Yl]cyclopropanecarboxamide PDB code: 4mf0(A).
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Cluster 2 contains 5 ligand types

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Ligand		Description
		1. Ligand: 29Z × 1 (1s,2s)-2-{4-[(Dimethylamino)methyl]phenyl}-N-[6- (Pyridin-3-Yl)-1,3-Benzothiazol-2- Yl]cyclopropanecarboxamide PDB code: 4mf0(A).
		2. Ligand: 2VU × 1 N-[1-(3-Cyanobenzyl)-1h-Pyrazol-4-Yl]-6-(1h-Pyrazol-4- Yl)-1h-Indazole-3-Carboxamide PDB code: 4ppa(A).
		3. Ligand: 2VV × 1 N-{1-[(1s)-3-(Dimethylamino)-1-Phenylpropyl]-1h- Pyrazol-4-Yl}-6-(1h-Pyrazol-4-Yl)-1h-Indazole-3- Carboxamide PDB code: 4ppb(A).
		4. Ligand: 2VW × 1 N-{1-[(1r)-3-(Dimethylamino)-1-Phenylpropyl]-1h- Pyrazol-4-Yl}-6-(1h-Pyrazol-4-Yl)-1h-Indazole-3- Carboxamide PDB code: 4ppc(A).
		5. Ligand: 30T × 1 Trans-4-({6-[(5-Phenyl-1h-Pyrazol-3-Yl)amino]-4- (Phenylsulfonyl)pyridin-2-Yl}amino)cyclohexanol PDB code: 4qd6(A).

Cluster 3 contains 1 ligand type

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Ligand		Description
		1. Ligand: P4G × 1 1-Ethoxy-2-(2-Ethoxyethoxy)ethane PDB code: 4pqn(A).

Cluster 4 contains 1 ligand type

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Ligand		Description
		1. Ligand: GOL × 1 glycerin Glycerol PDB code: 3t9t(A).

Cluster 5 contains 1 ligand type

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Ligand		Description
		1. Ligand: GOL × 1 glycerin Glycerol PDB code: 4kio(C).

Cluster 6 contains 1 ligand type

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Ligand		Description
		1. Ligand: SO4 × 2 Sulfate ion PDB codes: 3v5j(A), 4kio(C).