Ligand clusters for UniProt code P0A017

Ligand clusters for P0A017: Dihydrofolate reductase from Staphylococcus aureus

		5 ligand clusters Cluster 1. 40 ligand types 100 ligands Cluster 2. 2 ligand types 16 ligands Cluster 3. 1 ligand type 3 ligands Cluster 4. 1 ligand type 6 ligands Cluster 5. 1 ligand type 1 ligand
Representative protein: 4fggA

Structures

PDB		Schematic diagram
4fggA
4xecX
4xe6X
3fywX
6praA
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Cluster 1 contains 40 ligand types (of which only 20 are listed. Click for all)

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Ligand		Description
		1. Ligand: TOP × 4 trimethoprim Trimethoprim PDB codes: 2w9g(A), 2w9h(A), 3frb(X), 3fre(X).
		2. Ligand: NAP × 33 Nadp nicotinamide-Adenine-Dinucleotide phosphate PDB codes: 3fra(X), 3frb(X), 3fy9(X), 3m08(A), 3m09(A), 3sqy(X), 3sr5(X), 3srq(X), 3srr(X), 3srs(X), 3sru(X), 3srw(X), 4fgg(A), 4fgh(A), 4lae(X), 4lag(X), 4lah(X), 4lek(X), 5hf0(X), 5isp(X), 5isq(X), 5ist(X), 5jg0(X), 6e4e(A), 6p9z(X), 6pbo(X), 6pr6(A), 6pr7(A), 6pr8(A), 6pr9(A), 6pra(A), 6prb(A), 6prd(A).
		3. Ligand: NDP × 13 Nadph dihydro-Nicotinamide-Adenine- Dinucleotide phosphate PDB codes: 2w9g(A), 3frd(X), 3fre(X), 3frf(X), 3fy8(X), 3fyv(X), 3fyw(X), 3i8a(X), 3lg4(A), 3sgy(A), 3sh2(A), 4xe6(X), 4xec(X).
		4. Ligand: XCF × 5 5-[[(2r)-2-Cyclopropyl-7,8-Dimethoxy-2h-Chromen-5- Yl]methyl]pyrimidine-2,4-Diamine PDB codes: 3frf(X), 3fy8(X), 3fy9(X), 3fyv(X), 3fyw(X).
		5. Ligand: XNP × 5 Tricyclic NADPH PDB codes: 5hf0(X), 5hf2(X), 5ist(X), 6nd2(X), 6pbo(X).
		6. Ligand: U06 × 4 4-[3-[3-[2,4-Bis(azanyl)-6-Ethyl-Pyrimidin-5-Yl]prop-2- Ynyl]-4-Methoxy-Phenyl]benzoic acid PDB codes: 5hf0(X), 5isp(X), 5isq(X), 5ist(X).
		7. Ligand: 06U × 2 6-Ethyl-5-{(3r)-3-[3-Methoxy-5-(Pyridin-4-Yl) phenyl]but-1-Yn-1-Yl}pyrimidine-2,4-Diamine PDB codes: 4xe6(X), 4xec(X).
		8. Ligand: RAR × 2 5-(3,4-Dimethoxy-5-{(1e)-3-Oxo-3-[(1s)-1- Propylphthalazin-2(1h)-Yl]prop-1-En-1- Yl}benzyl) pyrimidine-2,4-Diamine PDB codes: 3m08(A), 3m09(A).
		9. Ligand: 06W × 1 6-Ethyl-5-{(3s)-3-[3-Methoxy-5-(Pyridin-4-Yl) phenyl]but-1-Yn-1-Yl}pyrimidine-2,4-Diamine PDB code: 3sgy(A).
		10. Ligand: 0U5 × 1 (2e)-3-{5-[(2,4-Diamino-6-Propylpyrimidin-5-Yl)methyl]- 2,3-Dimethoxyphenyl}-1-[(1s)-1-(2- Methylprop-1-En-1- Yl)phthalazin-2(1h)-Yl]prop-2-En-1-One PDB code: 4fgg(A).
		11. Ligand: 0U6 × 1 (2e)-3-{5-[(2,4-Diamino-6-Ethylpyrimidin-5-Yl)methyl]- 2,3-Dimethoxyphenyl}-1-[(1s)-1-(2- Methylprop-1-En-1- Yl)phthalazin-2(1h)-Yl]prop-2-En-1-One PDB code: 4fgh(A).
		12. Ligand: 1DN × 1 7-[5,6-Dimethoxy-2-(1,3-Thiazol-2-Yl)-1h-Benzimidazol- 1-Yl]quinazoline-2,4-Diamine PDB code: 4lek(X).
		13. Ligand: 1VM × 1 7-[5,6-Dimethyl-2-(1,3-Thiazol-2-Yl)-1h-Benzimidazol-1- Yl]quinazoline-2,4-Diamine PDB code: 4lae(X).
		14. Ligand: 1VN × 1 6-Chloro-7-[5,6-Dimethyl-2-(1,3-Thiazol-2-Yl)-1h- Benzimidazol-1-Yl]quinazoline-2,4-Diamine PDB code: 4lag(X).
		15. Ligand: 1VO × 1 7-[5,6-Dimethyl-2-(1,3-Thiazol-4-Yl)-1h-Benzimidazol-1- Yl]quinazoline-2,4-Diamine PDB code: 4lah(X).
		16. Ligand: 52V × 1 5-[(3s)-3-(5-Methoxy-2',6'-Dimethylbiphenyl-3-Yl)but-1- Yn-1-Yl]-6-Methylpyrimidine-2,4-Diamine PDB code: 3lg4(A).
		17. Ligand: 5DR × 1 6-Ethyl-5-[3-(4-Methoxybiphenyl-3-Yl)prop-1-Yn-1- Yl]pyrimidine-2,4-Diamine PDB code: 3sh2(A).
		18. Ligand: DHF × 1 Dihydrofolic acid PDB code: 3frd(X).
		19. Ligand: G8J × 1 6-Ethyl-5-{(3s)-3-[2-Methoxy-5-(Pyridin-4-Yl) phenyl]but-1-Yn-1-Yl}pyrimidine-2,4-Diamine PDB code: 6nd2(X).
		20. Ligand: I2H × 1 5-{[(2s)-2-Cyclopropyl-7,8-Dimethoxy-2h-Chromen-5- Yl]methyl}pyrimidine-2,4-Diamine PDB code: 3fra(X).
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Cluster 2 contains 2 ligand types

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Ligand		Description
		1. Ligand: GOL × 14 glycerin Glycerol PDB codes: 4fgg(A), 4fgh(A), 5hf0(X), 5hf2(X), 5isp(X), 6nd2(X), 6p9z(X), 6pr6(A), 6pr7(A), 6pr8(A), 6pr9(A), 6pra(A), 6prb(A), 6prd(A).
		2. Ligand: ACT × 2 Acetate ion PDB codes: 4xe6(X), 4xec(X).

Cluster 3 contains 1 ligand type

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Ligand		Description
		1. Ligand: GOL × 3 glycerin Glycerol PDB codes: 3m08(A), 3m09(A), 5isq(X).

Cluster 4 contains 1 ligand type

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Ligand		Description
		1. Ligand: GOL × 6 glycerin Glycerol PDB codes: 6pr6(A), 6pr7(A), 6pr8(A), 6pr9(A), 6pra(A), 6prd(A).

Cluster 5 contains 1 ligand type

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Ligand		Description
		1. Ligand: EDO × 1 1,2-Ethanediol PDB code: 2w9h(A).