Ligand clusters for UniProt code Q81R22

Ligand clusters for Q81R22: Dihydrofolate reductase from Bacillus anthracis

		6 ligand clusters Cluster 1. 20 ligand types 39 ligands Cluster 2. 1 ligand type 1 ligand Cluster 3. 1 ligand type 1 ligand Cluster 4. 1 ligand type 7 ligands Cluster 5. 1 ligand type 8 ligands Cluster 6. 1 ligand type 1 ligand
Representative protein: 3e0bA

Structures

PDB		Schematic diagram
3e0bA
4elhA
4elbA
4elgA
3fl8A
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Cluster 1 contains 20 ligand types

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Ligand		Description
		1. Ligand: TOP × 3 trimethoprim Trimethoprim PDB codes: 3fl9(A), 3jw3(A), 3jw5(A).
		2. Ligand: NDP × 9 Nadph dihydro-Nicotinamide-Adenine-Dinucleotide phosphate PDB codes: 3dat(A), 3e0b(A), 3jvx(A), 3jw3(A), 3jw5(A), 3jwc(A), 3jwf(A), 3jwk(A), 3jwm(A).
		3. Ligand: NAP × 5 Nadp nicotinamide-Adenine-Dinucleotide phosphate PDB codes: 2kgk(A), 3s9u(A), 3sa1(A), 3sa2(A), 3sai(A).
		4. Ligand: 5WB × 2 5-[(3s)-3-Methoxy-3-(3,4,5-Trimethoxyphenyl)prop-1-Yn- 1-Yl]-6-Methylpyrimidine-2,4-Diamine PDB codes: 3jwk(A), 3jwm(A).
		5. Ligand: EKB × 2 6-Ethyl-5-[3-(3,4,5-Trimethoxyphenyl)prop-1-Yn-1- Yl]pyrimidine-2,4-Diamine PDB codes: 3jvx(A), 3jwc(A).
		6. Ligand: MTX × 2 Methotrexate PDB codes: 2qk8(A), 3dat(A).
		7. Ligand: N22 × 2 5-[3-(2,5-Dimethoxyphenyl)prop-1-Yn-1-Yl]-6- Ethylpyrimidine-2,4-Diamine PDB codes: 2kgk(A), 3e0b(A).
		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: 3fl8(A),
		9. Ligand: 31I × 1 (2e)-3-{5-[(2,4-Diaminopyrimidin-5-Yl)methyl]-2,3- Dimethoxyphenyl}-1-[(1s)-1-(Propan-2- Yl)phthalazin- 2(1h)-Yl]prop-2-En-1-One PDB code: 4ele(A).
		10. Ligand: 34S × 1 (2e)-3-{5-[(2,4-Diaminopyrimidin-5-Yl)methyl]-2,3- Dimethoxyphenyl}-1-[(1s)-1-Phenylphthalazin- 2(1h)- Yl]prop-2-En-1-One PDB code: 4elb(A).
		11. Ligand: 35I × 1 (2e)-3-{5-[(2,4-Diaminopyrimidin-5-Yl)methyl]-2,3- Dimethoxyphenyl}-1-[(1s)-1-(3,3,3- Trifluoropropyl) phthalazin-2(1h)-Yl]prop-2-En-1-One PDB code: 4elf(A).
		12. Ligand: 52J × 1 (2e)-3-{5-[(2,4-Diaminopyrimidin-5-Yl)methyl]-2,3- Dimethoxyphenyl}-1-[(1s)-1-(2- Methylpropyl)phthalazin- 2(1h)-Yl]prop-2-En-1-One PDB code: 4elg(A).
		13. Ligand: 53I × 1 (2e)-3-{5-[(2,4-Diaminopyrimidin-5-Yl)methyl]-2,3- Dimethoxyphenyl}-1-[(1r)-1-(2-Methylprop-1-En-1- Yl) phthalazin-2(1h)-Yl]prop-2-En-1-One PDB code: 4elh(A).
		14. Ligand: 5DR × 1 6-Ethyl-5-[3-(4-Methoxybiphenyl-3-Yl)prop-1-Yn-1- Yl]pyrimidine-2,4-Diamine PDB code: 3s9u(A).
		15. Ligand: 5WA × 1 (1r)-3-(2,4-Diamino-6-Methylpyrimidin-5-Yl)-1-(3,4,5- Trimethoxyphenyl)prop-2-Yn-1-Ol PDB code: 3jwf(A).
		16. Ligand: 6DR × 1 6-Ethyl-5-{3-[2-Methoxy-5-(Pyridin-4-Yl)phenyl]prop-1- Yn-1-Yl}pyrimidine-2,4-Diamine PDB code: 3sa1(A).
		17. Ligand: 7DR × 1 6-Ethyl-5-[3-(5-Methoxybiphenyl-3-Yl)prop-1-Yn-1- Yl]pyrimidine-2,4-Diamine PDB code: 3sa2(A).
		18. Ligand: 9DR × 1 6-Ethyl-5-{3-[3-Methoxy-5-(Pyridin-4-Yl)phenyl]prop-1- Yn-1-Yl}pyrimidine-2,4-Diamine PDB code: 3sai(A).
		19. Ligand: PEG × 1 Di(hydroxyethyl)ether PDB code: 3sai(A).
_Cl		20. Metal: _CL × 1 PDB code: 4elg(A).
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Cluster 2 contains 1 ligand type

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Ligand		Description
		1. Ligand: PEG × 1 Di(hydroxyethyl)ether PDB code: 3sai(A).

Cluster 3 contains 1 ligand type

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Ligand		Description
		1. Ligand: PEG × 1 Di(hydroxyethyl)ether PDB code: 3sai(A).

Cluster 4 contains 1 ligand type

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Ligand		Description
_Ca		1. Metal: _CA × 7 PDB codes: 3fl8(A), 3fl9(A), 4ele(A), 4elf(A), 4elg(A), 4elh(A).

Cluster 5 contains 1 ligand type

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Ligand		Description
_Ca		1. Metal: _CA × 8 PDB codes: 3fl8(A), 3fl9(A), 4elb(A), 4ele(A), 4elf(A), 4elg(A), 4elh(A).

Cluster 6 contains 1 ligand type

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Ligand		Description
_Ni		1. Metal: _NI × 1 PDB code: 3sai(A).