Ligand clusters for UniProt code P0A884

Ligand clusters for P0A884: Thymidylate synthase from Escherichia coli (strain K12)

		Top 6 (of 15) ligand clusters Cluster 1. 47 ligand types 137 ligands Cluster 2. 14 ligand types 42 ligands Cluster 3. 5 ligand types 13 ligands Cluster 4. 3 ligand types 3 ligands Cluster 5. 1 ligand type 1 ligand Cluster 6. 1 ligand type 1 ligand
Representative protein: 1an5A

Structures

PDB		Schematic diagram
1an5A
1aiqA
2vf0A
3b5bA
3b9hA
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Cluster 1 contains 47 ligand types (of which only 20 are listed. Click for all)

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Ligand		Description
		1. Ligand: UMP × 18 2'-Deoxyuridine 5'-Monophosphate PDB codes: 1aiq(A), 1axw(A), 1bq1(A), 1dna(A), 1jg0(A), 1jtq(A), 1jtu(A), 1jut(A), 1kce(A), 1kzi(A), 1kzj(A), 1nce(A), 1zpr(A), 2a9w(A), 2bbq(A), 2kce(A), 2tsc(A), 2vet(A).
		2. Ligand: THG × 1 (6s)-5,6,7,8-Tetrahydrofolate PDB code: 1kzi(A).
		3. Ligand: TMP × 1 Thymidine-5'-Phosphate PDB code: 2fto(X).
		4. Ligand: GOL × 7 glycerin Glycerol PDB codes: 1f4b(A), 1f4d(A), 1f4e(A), 2a9w(A),
		5. Ligand: D16 × 1 raltitrexed Tomudex PDB code: 2kce(A).
		6. Ligand: UFP × 1 5-Fluoro-2'-Deoxyuridine-5'-Monophosphate PDB code: 1bjg(A).
		7. Ligand: TMF × 1 5,10-Methylene-6-Hydrofolic acid PDB code: 1bjg(A).
		8. Ligand: NDU × 2 2'-Deoxy-5-Nitrouridine 5'-Monophosphate PDB codes: 2vf0(A), 3b5b(A).
		9. Ligand: DUR × 1 2'-Deoxyuridine PDB code: 1tdu(A).
		10. Ligand: DDU × 1 2'-5'Dideoxyuridine PDB code: 1ddu(A).
		11. Ligand: MTX × 1 Methotrexate PDB code: 1axw(A).
		12. Ligand: CB3 × 13 10-Propargyl-5,8-Dideazafolic acid PDB codes: 1aiq(A), 1an5(A), 1bq1(A), 1ddu(A), 1dna(A), 1fwm(A), 1kce(A), 1kzj(A), 1nce(A), 1tdu(A), 1zpr(A), 2fto(X), 2tsc(A).
		13. Ligand: F89 × 1 S)-2-(5(((1,2-Dihydro-3-Methyl-1-Oxobenzo(f)quinazolin- 9-Yl)methyl)amino)1-Oxo-2- Isoindolinyl)glutaric acid PDB code: 2vf0(A).
		14. Ligand: TP3 × 1 4-[[Glutamic acid]-Carbonyl]-Benzene-Sulfonyl-D-Proline PDB code: 1f4f(A).
		15. Ligand: TP4 × 1 N-[4-[[Glutamic acid]-Carbonyl]-Benzene-Sulfonyl-D- Prolinyl]-3-Amino-Propanoic acid PDB code: 1f4g(A).
		16. Ligand: LY3 × 1 2-{4-[2-(2-Amino-4-Oxo-4,7-Dihydro-3h-Pyrrolo[2,3- D]pyrimidin-5-Yl)-Ethyl]-Benzoylamino}-4-(2h- Tetrazol- 5-Yl)-Butyric acid PDB code: 1jtq(A).
		17. Ligand: LYD × 1 2-{4-[2-(2-Amino-4-Oxo-4,7-Dihydro-3h-Pyrrolo[2,3- D]pyrimidin-5-Yl)-Ethyl]-Benzoylamino}-3-Methyl- Butyric acid PDB code: 1jut(A).
		18. Ligand: PFG × 1 10-Parpargyl-5,8-Dideazafolate-4-Glutamic acid PDB code: 2bbq(A).
		19. Ligand: DTT × 1 2,3-Dihydroxy-1,4-Dithiobutane PDB code: 2g8x(A).
		20. Ligand: PO4 × 9 Phosphate ion PDB codes: 1an5(A), 1bq2(A), 1ddu(A), 1tdu(A), 2a9w(A), 2fto(X), 2ftq(A), 2g8x(A), 3tms(A).
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Cluster 2 contains 14 ligand types

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Ligand		Description
		1. Ligand: UMP × 17 2'-Deoxyuridine 5'-Monophosphate PDB codes: 1aiq(A), 1axw(A), 1bq1(A), 1dna(A), 1jg0(A), 1jtq(A), 1jtu(A), 1jut(A), 1kce(A), 1kzi(A), 1kzj(A), 1nce(A), 1zpr(A), 2a9w(A), 2bbq(A), 2kce(A), 2tsc(A).
		2. Ligand: GOL × 3 glycerin Glycerol PDB codes: 1f4c(A), 1f4d(A), 1f4g(A).
		3. Ligand: NDU × 1 2'-Deoxy-5-Nitrouridine 5'-Monophosphate PDB code: 2vf0(A).
		4. Ligand: NDN × 1 2'-Deoxy-5-Nitrouridine 5'-(Dihydrogen phosphate) PDB code: 3b5b(A).
		5. Ligand: DUR × 1 2'-Deoxyuridine PDB code: 1tdu(A).
		6. Ligand: DDU × 1 2'-5'Dideoxyuridine PDB code: 1ddu(A).
		7. Ligand: TP4 × 1 N-[4-[[Glutamic acid]-Carbonyl]-Benzene-Sulfonyl-D- Prolinyl]-3-Amino-Propanoic acid PDB code: 1f4g(A).
		8. Ligand: PO4 × 5 Phosphate ion PDB codes: 1an5(A), 1ddu(A), 1tdu(A), 2a9w(A), 2g8x(A).
		9. Ligand: UMP × 2 2'-Deoxyuridine 5'-Monophosphate PDB codes: 1syn(A), 1tsd(A).
		10. Ligand: UMC × 5 2'-Deoxy-5'-Uridylic acid PDB codes: 4gev(A), 4isk(A), 4knz(A), 6cdz(A), 6nnr(A).
		11. Ligand: NDU × 1 2'-Deoxy-5-Nitrouridine 5'-Monophosphate PDB code: 3bhl(A).
		12. Ligand: SO4 × 2 Sulfate ion PDB codes: 1f4f(A), 1fwm(A).
		13. Ligand: DGP × 1 2'-Deoxyguanosine-5'-Monophosphate PDB code: 1tlc(A).
		14. Ligand: LMU × 1 Dodecyl-Alpha-D-Maltoside PDB code: 4f2v(A).

Cluster 3 contains 5 ligand types

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Ligand		Description
		1. Ligand: PO4 × 2 Phosphate ion PDB codes: 1tsn(A), 2fto(X).
		2. Ligand: CO3 × 1 Carbonate ion PDB code: 1kzi(A).
		3. Ligand: SO4 × 7 Sulfate ion PDB codes: 1evg(A), 2ftn(A), 2ftq(A), 3bfi(A), 3bgx(A).
		4. Ligand: PO4 × 2 Phosphate ion PDB codes: 3b9h(A), 3bhr(A).
		5. Ligand: 1JY × 1 N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro- 1h-Cyclopenta[g]quinazolin-6-Yl](prop-2-Yn- 1-Yl) amino}benzoyl)-L-Gamma-Glutamyl-D-Glutamic acid PDB code: 4isk(A).

Cluster 4 contains 3 ligand types

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Ligand		Description
		1. Ligand: GOL × 1 glycerin Glycerol PDB code: 1f4e(A).
		2. Ligand: TPR × 1 Tosyl-D-Proline PDB code: 1f4e(A).
		3. Ligand: CO3 × 1 Carbonate ion PDB code: 1kzi(A).

Cluster 5 contains 1 ligand type

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Ligand		Description
		1. Ligand: EPE × 1 4-(2-Hydroxyethyl)-1-Piperazine ethanesulfonic acid PDB code: 6nnr(A).

Cluster 6 contains 1 ligand type

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Ligand		Description
		1. Ligand: EPE × 1 4-(2-Hydroxyethyl)-1-Piperazine ethanesulfonic acid PDB code: 6nnr(A).