Ligand clusters for UniProt code P04818

Ligand clusters for P04818: Thymidylate synthase from Homo sapiens

		Top 6 (of 20) ligand clusters Cluster 1. 26 ligand types 84 ligands Cluster 2. 5 ligand types 6 ligands Cluster 3. 6 ligand types 35 ligands Cluster 4. 1 ligand type 1 ligand Cluster 5. 1 ligand type 1 ligand Cluster 6. 2 ligand types 24 ligands
Representative protein: 5hs3A

Structures

PDB		Schematic diagram
5hs3A
1ju6A
1jujA
6pf6B
1hzwA
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Cluster 1 contains 26 ligand types (of which only 20 are listed. Click for all)

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Ligand		Description
		1. Ligand: UMP × 4 2'-Deoxyuridine 5'-Monophosphate PDB codes: 1hvy(A), 1i00(A), 1ju6(A), 1juj(A).
		2. Ligand: D16 × 4 raltitrexed Tomudex PDB codes: 1hvy(A), 1i00(A), 5x5q(A), 6zxo(A).
		3. Ligand: FFO × 1 levoleucovorin N-[4-({[(6s)-2-Amino-5-Formyl-4-Oxo-3,4,5,6,7,8- Hexahydropteridin-6-Yl]methyl}amino)benzoyl]-L- Glutamic acid PDB code: 6r2e(A).
		4. Ligand: GSH × 1 glutathione Glutathione PDB code: 3ob7(A).
		5. Ligand: LYA × 2 2-{4-[2-(2-Amino-4-Oxo-4,7-Dihydro-3h-Pyrrolo[2,3- D]pyrimidin-5-Yl)-Ethyl]-Benzoylamino}- Pentanedioic acid PDB codes: 1ju6(A), 1juj(A).
		6. Ligand: PO4 × 1 Phosphate ion PDB code: 1hzw(A).
		7. Ligand: 7PA × 1 Propane-1,3-Diylbis(phosphonic acid) PDB code: 2onb(A).
		8. Ligand: SO4 × 29 Sulfate ion PDB codes: 1hw3(A), 1hw4(A), 3eaw(X), 3ebu(A), 3ed7(A), 3edw(X), 3ef9(A), 3egy(X), 3ehi(X), 3gh0(A), 3gh2(X), 3n5e(A), 3n5g(A), 4e28(A), 4gd7(A), 4gyh(A), 4h1i(A), 4jef(A), 4kpw(A), 4o1u(A), 4o1x(A), 4up1(A), 5x4x(A), 5x4y(A), 6qyq(A), 6r2e(A).
		9. Ligand: UMP × 14 2'-Deoxyuridine 5'-Monophosphate PDB codes: 3hb8(A), 5hs3(A), 5x5d(A), 5x5q(A), 5x66(A), 5x67(A), 5x69(A), 6oju(B), 6ojv(B), 6pf3(A), 6pf4(B), 6pf5(A), 6pf6(B), 6qxh(A).
		10. Ligand: PO4 × 6 Phosphate ion PDB codes: 1ypv(A), 2rd8(A), 3ejl(A), 3gg5(A), 5x4w(A), 5x5a(A).
		11. Ligand: EDO × 4 1,2-Ethanediol PDB codes: 3h9k(A), 3hb8(A), 4kpw(A), 4o1u(A).
		12. Ligand: UFP × 3 5-Fluoro-2'-Deoxyuridine-5'-Monophosphate PDB codes: 3h9k(A), 6qxg(A), 6zxo(A).
		13. Ligand: 0MZ × 1 2-{(2z,5s)-4-Hydroxy-2-[(2e)-(2-Hydroxybenzylidene) hydrazinylidene]-2,5-Dihydro-1,3-Thiazol-5-Yl}- N-[3- (Trifluoromethyl)phenyl]acetamide PDB code: 4e28(A).
		14. Ligand: 2XB × 1 N-{4-[(2-Amino-4-Hydroxy-7h-Pyrrolo[2,3-D]pyrimidin-5- Yl)methyl]benzoyl}-L-Glutamic acid PDB code: 6ojv(B).
		15. Ligand: 7Z9 × 1 2-Azanyl-6-Methyl-5-Pyridin-4-Ylsulfanyl-3h-Quinazolin- 4-One PDB code: 5x67(A).
		16. Ligand: 9MZ × 1 2-{(5s)-2-[(2e)-2-(2-Hydroxybenzylidene)hydrazinyl]-4- Oxo-4,5-Dihydro-1,3-Thiazol-5-Yl}-N-[3- (Trifluoromethyl)phenyl]acetamide PDB code: 4e28(A).
		17. Ligand: BME × 1 Beta-Mercaptoethanol PDB code: 2rd8(A).
		18. Ligand: D96 × 1 N-{4-[(2-Amino-4-Oxo-4,7-Dihydro-3h-Pyrrolo[2,3- D]pyrimidin-5-Yl)methyl]benzene-1-Carbonyl}-D- Glutamic acid PDB code: 6oju(B).
		19. Ligand: KI3 × 1 3-Amino-2-Benzoyl-4-Methylthieno[2,3-B]pyridin-6-Ol PDB code: 5hs3(A).
		20. Ligand: MTX × 1 Methotrexate PDB code: 5x66(A).
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Cluster 2 contains 5 ligand types

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Ligand		Description
		1. Ligand: TIY × 2 2,3,4,6-Tetrahydroxy-5h-Benzo[7]annulen-5-One PDB codes: 4g2o(X), 4gd7(A).
		2. Ligand: 7ZC × 1 1-(5-Methoxy-1h-Indol-3-Yl)-N,N-Dimethyl-Methanamine PDB code: 5x69(A).
		3. Ligand: CYS-GLN-LEU-TYR × 1 PDB code: 4fgt(A).
		4. Ligand: LEU-SER-CYS-GLN-LEU-TYR-GLN-ARG × 1 PDB code: 3n5e(A).
		5. Ligand: PBX × 1 4-Bromobenzene-1,2,3-Triol PDB code: 4g6w(X).

Cluster 3 contains 6 ligand types

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Ligand		Description
		1. Ligand: UMP × 4 2'-Deoxyuridine 5'-Monophosphate PDB codes: 1hvy(A), 1i00(A), 1ju6(A), 1juj(A).
		2. Ligand: PO4 × 1 Phosphate ion PDB code: 1hzw(A).
		3. Ligand: UMP × 9 2'-Deoxyuridine 5'-Monophosphate PDB codes: 5x5d(A), 5x5q(A), 5x66(A), 5x67(A), 5x69(A), 6pf3(A), 6pf4(B), 6pf6(B), 6qxh(A).
		4. Ligand: SO4 × 12 Sulfate ion PDB codes: 3gg5(A), 3n5e(A), 4g2o(X), 4g6w(X), 4h1i(A), 4o1u(A), 4o1x(A), 4up1(A), 6qyq(A), 6r2e(A).
		5. Ligand: PO4 × 6 Phosphate ion PDB codes: 2rd8(A), 2rda(A), 3ejl(A), 3hb8(A), 3ob7(A), 5x5a(A).
		6. Ligand: UFP × 3 5-Fluoro-2'-Deoxyuridine-5'-Monophosphate PDB codes: 3h9k(A), 6qxg(A), 6zxo(A).

Cluster 4 contains 1 ligand type

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Ligand		Description
		1. Ligand: OE7 × 1 2-({4-[(2-Amino-4-Oxo-4,7-Dihydro-3h-Pyrrolo[2,3- D]pyrimidin-5-Yl)methyl]benzene-1- Carbonyl}amino)-4- Chlorobenzoic acid PDB code: 6pf3(A).

Cluster 5 contains 1 ligand type

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Ligand		Description
		1. Ligand: OF7 × 1 [2-({4-[(2-Amino-4-Oxo-4,7-Dihydro-3h-Pyrrolo[2,3- D]pyrimidin-5-Yl)methyl]benzene-1- Carbonyl}amino) phenyl]acetic acid PDB code: 6pf4(B).

Cluster 6 contains 2 ligand types

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Ligand		Description
		1. Ligand: SO4 × 22 Sulfate ion PDB codes: 1hw3(A), 2onb(A), 3eaw(X), 3ebu(A), 3ed7(A), 3edw(X), 3ef9(A), 3egy(X), 3ehi(X), 3gh0(A), 3gh2(X), 3n5e(A), 3n5g(A), 4e28(A), 4fgt(A), 4gd7(A), 4gyh(A), 4jef(A), 4kpw(A), 4o1u(A), 5x4x(A), 5x4y(A).
		2. Ligand: PO4 × 2 Phosphate ion PDB codes: 1ypv(A), 5x4w(A).