Ligand clusters for UniProt code P9WGR1

Ligand clusters for P9WGR1: Enoyl-[acyl-carrier-protein] reductase [NADH] from Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)

		Top 6 (of 23) ligand clusters Cluster 1. 72 ligand types 199 ligands Cluster 2. 8 ligand types 10 ligands Cluster 3. 4 ligand types 4 ligands Cluster 4. 2 ligand types 5 ligands Cluster 5. 2 ligand types 2 ligands Cluster 6. 4 ligand types 4 ligands
Representative protein: 1bvrA

Structures

PDB		Schematic diagram
1bvrA
2aq8A
1p45A
5oiqA
5jfoA
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Cluster 1 contains 72 ligand types (of which only 20 are listed. Click for all)

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Ligand		Description
		1. Ligand: NAI × 7 nadh PDB codes: 2aq8(A), 2aqh(A), 2aqi(A), 2aqk(A), 4dqu(A), 4dre(A), 4dti(A).
		2. Ligand: TCL × 3 triclosan Triclosan PDB codes: 1p45(A), 2b35(A).
		3. Ligand: DMS × 1 dimethyl sulfoxide Dimethyl sulfoxide PDB code: 4trn(A).
		4. Ligand: NAD × 92 Nicotinamide-Adenine-Dinucleotide PDB codes: 1bvr(A), 1eny(A), 1enz(A), 1p44(A), 1p45(A), 2b35(A), 2b36(A), 2b37(A), 2nsd(A), 2x22(A), 2x23(A), 3fne(A), 3fnf(A), 3fng(A), 3fnh(A), 3oew(A), 3oey(A), 3of2(A), 4bgi(C), 4bii(A), 4bqp(A), 4bqr(A), 4cod(B), 4d0r(A), 4d0s(A), 4ohu(A), 4oim(A), 4oxk(A), 4oxn(A), 4oxy(A), 4oyr(A), 4qxm(A), 4r9r(A), 4r9s(A), 4trn(A), 4tro(A), 4tzk(A), 4tzt(A), 4u0j(A), 4u0k(A), 4uvd(A), 4uve(A), 4uvg(A), 4uvh(A), 4uvi(A), 5coq(A), 5cp8(A), 5cpb(A), 5g0s(A), 5g0t(A), 5g0u(A), 5g0v(A), 5g0w(A), 5jfo(A), 5mtq(A), 5mtr(A), 5oic(A), 5oif(A), 5oil(A), 5oim(A), 5oin(A), 5oio(A), 5oip(A), 5oiq(A), 5oir(A), 5ois(B), 5oit(B), 5ugs(A), 5ugt(A), 5ugu(A), 6ep8(A), 6r9w(A), 6sq5(A), 6sq7(A), 6sq9(A), 6sqb(A), 6sqd(A), 6sql(A).
		5. Ligand: ZID × 6 Isonicotinic-Acetyl-Nicotinamide-Adenine dinucleotide PDB codes: 1zid(A), 2idz(A), 2ie0(A), 2ieb(A), 2nv6(A), 4tro(A).
		6. Ligand: ETX × 4 2-Ethoxyethanol PDB codes: 5oic(A), 5oim(A), 5oir(A),
		7. Ligand: MPD × 4 (4s)-2-Methyl-2,4-Pentanediol PDB codes: 3oew(A), 3oey(A), 3of2(A), 4trn(A).
		8. Ligand: TCU × 4 5-Hexyl-2-(2-Methylphenoxy)phenol PDB codes: 2x22(A), 2x23(A), 5coq(A), 5cp8(A).
		9. Ligand: ACT × 3 Acetate ion PDB codes: 4oim(A), 4uvh(A).
		10. Ligand: PYW × 3 Pyridomycin PDB codes: 4bge(A), 4bii(A).
		11. Ligand: 1S5 × 2 5-(4-Amino-2-Methylphenoxy)-2-Hexyl-4-Hydroxy-1- Methylpyridinium PDB codes: 4oxk(A), 4oxn(A).
		12. Ligand: 1US × 2 2-(2-Chloranylphenoxy)-5-Hexyl-Phenol PDB codes: 4oyr(A),
		13. Ligand: 5PP × 2 5-Pentyl-2-Phenoxyphenol PDB codes: 2b36(A),
		14. Ligand: 8PC × 2 2-(2,4-Dichlorophenoxy)-5-(Pyridin-2-Ylmethyl)phenol PDB codes: 3fne(A),
		15. Ligand: 9W5 × 2 5-Methyl-2-(Phenylmethyl)pyrazol-3-Amine PDB codes: 5oif(A),
		16. Ligand: 9WB × 2 2,6-Dimethyl-3-Phenyl-1~{h}-Pyridin-4-One PDB codes: 5oiq(A),
		17. Ligand: IBH × 2 (Nz)-2-[2,6-Bis(fluoranyl)phenyl]-N-[5-[(1s)- 1-(4-Methyl-1,3-Thiazol-2-Yl)-1-Oxidanyl- Ethyl]-3h- 1,3,4-Thiadiazol-2-Ylidene] ethanamide PDB codes: 4bqr(A),
		18. Ligand: JPM × 2 5-Benzyl-2-(2,4-Dichlorophenoxy)phenol PDB codes: 3fnf(A),
		19. Ligand: VMY × 2 (1s)-1-(5-{[1-(2,6-Difluorobenzyl)-1h- Pyrazol-3-Yl]amino}-1,3,4-Thiadiazol-2-Yl)-1-(4- Methyl- 1,3-Thiazol-2-Yl)ethanol PDB codes: 4bqp(A),
		20. Ligand: XT5 × 2 5-[(4-Cyclopropyl-1,2,3-Triazol-1-Yl)methyl]-2-(2- Methylphenoxy)phenol PDB codes: 5ugs(A),
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Cluster 2 contains 8 ligand types

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Ligand		Description
		1. Ligand: DMS × 1 dimethyl sulfoxide Dimethyl sulfoxide PDB code: 2x22(A).
		2. Ligand: ETX × 3 2-Ethoxyethanol PDB codes: 5oic(A), 5oil(A), 5oim(A).
		3. Ligand: 2NV × 1 3,6,9,12,15-Pentaoxaoctadecan-17-Amine PDB code: 4oxn(A).
		4. Ligand: ACT × 1 Acetate ion PDB code: 4oim(A).
		5. Ligand: EPE × 1 4-(2-Hydroxyethyl)-1-Piperazine ethanesulfonic acid PDB code: 4tro(A).
		6. Ligand: PO4 × 1 Phosphate ion PDB code: 5oip(A).
		7. Ligand: SO4 × 1 Sulfate ion PDB code: 5oir(A).
_Na		8. Metal: _NA × 1 PDB code: 6ep8(A).

Cluster 3 contains 4 ligand types

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Ligand		Description
		1. Ligand: LYS × 1 l-lysine PDB code: 2aq8(A).
		2. Ligand: ACT × 1 Acetate ion PDB code: 4oim(A).
		3. Ligand: MES × 1 2-(N-Morpholino)-Ethanesulfonic acid PDB code: 4trm(A).
		4. Ligand: MPD × 1 (4s)-2-Methyl-2,4-Pentanediol PDB code: 6ep8(A).

Cluster 4 contains 2 ligand types

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Ligand		Description
		1. Ligand: GOL × 1 glycerin Glycerol PDB code: 6ep8(A).
		2. Ligand: EPE × 4 4-(2-Hydroxyethyl)-1-Piperazine ethanesulfonic acid PDB codes: 4tro(A), 5cp8(A), 6sq9(A), 6sqb(A).

Cluster 5 contains 2 ligand types

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Ligand		Description
		1. Ligand: GOL × 1 glycerin Glycerol PDB code: 6ep8(A).
		2. Ligand: 2NV × 1 3,6,9,12,15-Pentaoxaoctadecan-17-Amine PDB code: 4oxn(A).

Cluster 6 contains 4 ligand types

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Ligand		Description
		1. Ligand: DMS × 1 dimethyl sulfoxide Dimethyl sulfoxide PDB code: 4tro(A).
		2. Ligand: GOL × 1 glycerin Glycerol PDB code: 6ep8(A).
		3. Ligand: ETX × 1 2-Ethoxyethanol PDB code: 5oir(A).
_Na		4. Metal: _NA × 1 PDB code: 6ep8(A).