Ligand clusters for UniProt code P9WKE1

Ligand clusters for P9WKE1: Thymidylate kinase from Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)

		Top 6 (of 12) ligand clusters Cluster 1. 23 ligand types 56 ligands Cluster 2. 1 ligand type 1 ligand Cluster 3. 4 ligand types 9 ligands Cluster 4. 1 ligand type 8 ligands Cluster 5. 2 ligand types 5 ligands Cluster 6. 1 ligand type 3 ligands
Representative protein: 5nrnB

Structures

PDB		Schematic diagram
5nrnB
1w2gA
4unnA
1n5kA
4unrA
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Cluster 1 contains 23 ligand types (of which only 20 are listed. Click for all)

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Ligand		Description
		1. Ligand: TMP × 6 Thymidine-5'-Phosphate PDB codes: 1g3u(A), 1gsi(A), 1gtv(A), 1n5i(A), 1n5k(A), 1n5l(A).
		2. Ligand: TYD × 2 Thymidine-5'-Diphosphate PDB codes: 1gtv(A), 1n5j(A).
_Mg		3. Metal: _MG × 7 PDB codes: 1g3u(A), 1gsi(A), 1gtv(A), 1mrn(A), 1mrs(A), 1n5j(A).
		4. Ligand: CIT × 1 citric acid Citric acid PDB code: 6yt1(A).
		5. Ligand: 5HU × 1 5-Hydroxymethyluridine-2'-Deoxy-5'-Monophosphate PDB code: 1mrs(A).
		6. Ligand: TTP × 1 Thymidine-5'-Triphosphate PDB code: 1n5j(A).
		7. Ligand: ATM × 3 3'-Azido-3'-Deoxythymidine-5'-Monophosphate PDB codes: 1w2h(A),
		8. Ligand: THM × 1 Thymidine PDB code: 1w2g(A).
		9. Ligand: T5A × 1 P1-(5'-Adenosyl)p5-(5'-Thymidyl)pentaphosphate PDB code: 1mrn(A).
		10. Ligand: FLC × 1 Citrate anion PDB code: 1n5i(A).
		11. Ligand: ACT × 8 Acetate ion PDB codes: 1gsi(A), 1gtv(A), 1n5k(A), 1n5l(A), 1w2g(A), 1w2h(A),
		12. Ligand: SO4 × 8 Sulfate ion PDB codes: 1g3u(A), 1gsi(A), 1gtv(A), 1mrn(A), 1mrs(A), 1n5i(A), 1n5j(A).
_Cl		13. Metal: _CL × 5 PDB codes: 5nr7(A), 5nrn(B), 5nrq(A).
		14. Ligand: 95W × 2 5-Methyl-1-[1-[(6-Phenoxypyridin-2-Yl)methyl]piperidin- 4-Yl]pyrimidine-2,4-Dione PDB codes: 5nrn(A),
		15. Ligand: 952 × 1 5-Methyl-1-[(3~{s})-1-[(3-Phenoxyphenyl) methyl]piperidin-3-Yl]pyrimidine-2,4-Dione PDB code: 5nq5(A).
		16. Ligand: H6D × 1 4-[(R)-Methylsulfinyl]-2-Oxo-6-[3-(Trifluoromethoxy) phenyl]-1,2-Dihydropyridine-3-Carbonitrile PDB code: 4unq(A).
		17. Ligand: PK5 × 1 2-Ethyl-~{N}-[[4-[4-[5-Methyl-2,4-Bis(oxidanylidene) pyrimidin-1-Yl]piperidin-1-Yl]phenyl]methyl]- 1,2,3,5, 6,7,8,8~{a}-Octahydroimidazo[1,2-A]pyridine-3- Carboxamide PDB code: 6yt1(A).
		18. Ligand: QZ3 × 1 N-[4-(3-Cyano-7-Ethyl-5-Methyl-2-Oxo-1h-1,6- Naphthyridin-4-Yl)phenyl]methanesulfonamide PDB code: 4uns(A).
		19. Ligand: QZE × 1 4-[3-Cyano-2-Oxo-7-(1h-Pyrazol-4-Yl)-5,6-Dihydro-1h- Benzo[h]quinolin-4-Yl]benzoic acid PDB code: 4unr(A).
		20. Ligand: QZZ × 1 4-[3-Cyano-6-(3-Methoxyphenyl)-2-Oxo-1h- Pyridin-4-Yl]benzoic acid PDB code: 4unn(A).
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Cluster 2 contains 1 ligand type

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Ligand		Description
		1. Ligand: ATP × 1 Adenosine-5'-Triphosphate PDB code: 1n5i(A).

Cluster 3 contains 4 ligand types

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Ligand		Description
		1. Ligand: CIT × 1 citric acid Citric acid PDB code: 6yt1(A).
		2. Ligand: ACT × 4 Acetate ion PDB codes: 1n5k(A), 1n5l(A), 1w2g(A), 1w2h(A).
		3. Ligand: SO4 × 3 Sulfate ion PDB codes: 1gsi(A), 1gtv(A),
_Cl		4. Metal: _CL × 1 PDB code: 5nrn(A).

Cluster 4 contains 1 ligand type

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Ligand		Description
		1. Ligand: SO4 × 8 Sulfate ion PDB codes: 1g3u(A), 1gsi(A), 1gtv(A), 1mrn(A), 1mrs(A), 1n5i(A), 1n5j(A).

Cluster 5 contains 2 ligand types

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Ligand		Description
		1. Ligand: ACT × 3 Acetate ion PDB codes: 1gsi(A), 1gtv(A),
_Cl		2. Metal: _CL × 2 PDB codes: 5nrn(B), 5nrq(A).

Cluster 6 contains 1 ligand type

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Ligand		Description
		1. Ligand: ACT × 3 Acetate ion PDB codes: 1gsi(A), 1gtv(A),