Ligand clusters for UniProt code P04035

Ligand clusters for P04035: 3-hydroxy-3-methylglutaryl-coenzyme A reductase OS=Homo sapiens GN=HMGCR PE=1 SV=1

		2 ligand clusters Cluster 1. 26 ligand types 55 ligands Cluster 2. 24 ligand types 46 ligands
Representative protein: 2q6bA

Structures

PDB		Schematic diagram
2q6bA
3bglA
3cdaA
3ccwA
3cd0A
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Cluster 1 contains 26 ligand types (of which only 20 are listed. Click for all)

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Ligand		Description
		1. Ligand: COA × 2 Coenzyme a PDB codes: 1dq8(A), 1dqa(A).
		2. Ligand: HMG × 1 3-Hydroxy-3-Methylglutaryl-Coenzyme a PDB code: 1dq9(A).
		3. Ligand: NAP × 1 Nadp nicotinamide-Adenine-Dinucleotide phosphate PDB code: 1dqa(A).
		4. Ligand: 115 × 2 fluvastatin 7-[3-(4-Fluoro-Phenyl)-1-Isopropyl-1h-Indol-2-Yl]-3,5- Dihydroxy-Heptanoic acid PDB codes: 1hwi(A),
		5. Ligand: 117 × 2 atorvastatin 7-[2-(4-Fluoro-Phenyl)-5-Isopropyl-3-Phenyl-4- Phenylcarbamoyl-Pyrrol-1-Yl]- 3,5-Dihydroxy- Heptanoic acid PDB codes: 1hwk(A),
		6. Ligand: FBI × 2 rosuvastatin 7-[4-(4-Fluoro-Phenyl)-6-Isopropyl-2-(Methanesulfonyl- Methyl-Amino)-Pyrimidin-5-Yl] -3,5- Dihydroxy- Heptanoic acid PDB codes: 1hwl(A),
		7. Ligand: MAH × 2 3-Hydroxy-3-Methyl-Glutaric acid PDB codes: 1dq8(A), 1dqa(A).
		8. Ligand: ADP × 8 Adenosine-5'-Diphosphate PDB codes: 1hw8(A), 1hw9(A), 1hwj(A), 1hwk(A), 1hwl(A).
		9. Ligand: DTT × 1 2,3-Dihydroxy-1,4-Dithiobutane PDB code: 1dq8(A).
		10. Ligand: 114 × 2 (3r,5r)-3,5-Dihydroxy-7-[(1s,2s,8s,8ar)-2-Methyl-8- {[(2s)-2-Methylbutanoyl]oxy}-1,2,6,7,8,8a- Hexahydronaphthalen-1-Yl]heptanoic acid PDB codes: 1hw8(A),
		11. Ligand: SIM × 2 Simvastatin acid PDB codes: 1hw9(A),
		12. Ligand: 116 × 1 7-[4-(4-Fluoro-Phenyl)-5-Hydroxymethyl-2,6- Diisopropyl-Pyridin-3-Yl]-3,5-Dihydroxy-Heptanoic acid PDB code: 1hwj(A).
		13. Ligand: HR2 × 1 (3r,5r)-7-[3-(4-Fluorophenyl)-1-Isopropyl-8-Oxo-7- Phenyl-1,4,5,6,7,8-Hexahydropyrrolo[2,3- C]azepin-2- Yl]-3,5-Dihydroxyheptanoic acid PDB code: 2q6b(A).
		14. Ligand: 882 × 2 (3r,5r)-7-[5-(Anilinocarbonyl)-3,4-Bis(4-Fluorophenyl)- 1-Isopropyl-1h-Pyrrol-2-Yl]-3,5- Dihydroxyheptanoic acid PDB codes: 2q1l(A),
		15. Ligand: HR1 × 1 (3r,5r)-7-[1-(4-Fluorophenyl)-3-Isopropyl-4-Oxo-5- Phenyl-4,5-Dihydro-3h-Pyrrolo[2,3-C]quinolin-2- Yl]-3, 5-Dihydroxyheptanoic acid PDB code: 2q6c(A).
		16. Ligand: RID × 1 (3r,5r)-7-[2-(4-Fluorophenyl)-5-(1-Methylethyl)-4- (Morpholin-4-Ylsulfonyl)-3-Phenyl-1h-Pyrrol-1- Yl]-3,5- Dihydroxyheptanoic acid PDB code: 3bgl(A).
		17. Ligand: SO4 × 7 Sulfate ion PDB codes: 2q6b(A), 2q6c(A), 2r4f(A), 3ccz(A), 3cd5(A).
		18. Ligand: 882 × 2 (3r,5r)-7-[5-(Anilinocarbonyl)-3,4-Bis(4- Fluorophenyl)-1-Isopropyl-1h-Pyrrol-2-Yl]-3,5- Dihydroxyheptanoic acid PDB codes: 3cd7(A),
		19. Ligand: 3HI × 2 (3r,5r)-7-[2-(4-Fluorophenyl)-4-[(2-Hydroxyphenyl) carbamoyl]-5-(1-Methylethyl)-3-Phenyl-1h-Pyrrol- 1-Yl]- 3,5-Dihydroxyheptanoic acid PDB codes: 3cct(A),
		20. Ligand: 4HI × 2 (3r,5r)-7-[4-(Benzylcarbamoyl)-2-(4-Fluorophenyl)-5- (1-Methylethyl)-1h-Imidazol-1-Yl]-3,5- Dihydroxyheptanoic acid PDB codes: 3ccw(A),
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Cluster 2 contains 24 ligand types (of which only 20 are listed. Click for all)

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Ligand		Description
		1. Ligand: COA × 2 Coenzyme a PDB codes: 1dq8(A), 1dqa(A).
		2. Ligand: HMG × 1 3-Hydroxy-3-Methylglutaryl-Coenzyme a PDB code: 1dq9(A).
		3. Ligand: NAP × 1 Nadp nicotinamide-Adenine-Dinucleotide phosphate PDB code: 1dqa(A).
		4. Ligand: 115 × 2 fluvastatin 7-[3-(4-Fluoro-Phenyl)-1-Isopropyl-1h-Indol-2-Yl]-3,5- Dihydroxy-Heptanoic acid PDB codes: 1hwi(A),
		5. Ligand: 117 × 2 atorvastatin 7-[2-(4-Fluoro-Phenyl)-5-Isopropyl-3-Phenyl-4- Phenylcarbamoyl-Pyrrol-1-Yl]- 3,5-Dihydroxy- Heptanoic acid PDB codes: 1hwk(A),
		6. Ligand: FBI × 2 rosuvastatin 7-[4-(4-Fluoro-Phenyl)-6-Isopropyl-2-(Methanesulfonyl- Methyl-Amino)-Pyrimidin-5-Yl] -3,5- Dihydroxy- Heptanoic acid PDB codes: 1hwl(A),
		7. Ligand: MAH × 2 3-Hydroxy-3-Methyl-Glutaric acid PDB codes: 1dq8(A), 1dqa(A).
		8. Ligand: ADP × 7 Adenosine-5'-Diphosphate PDB codes: 1hw9(A), 1hwi(A), 1hwj(A), 1hwk(A), 1hwl(A),
		9. Ligand: 114 × 2 (3r,5r)-3,5-Dihydroxy-7-[(1s,2s,8s,8ar)-2-Methyl-8- {[(2s)-2-Methylbutanoyl]oxy}-1,2,6,7,8,8a- Hexahydronaphthalen-1-Yl]heptanoic acid PDB codes: 1hw8(A),
		10. Ligand: SIM × 2 Simvastatin acid PDB codes: 1hw9(A),
		11. Ligand: 116 × 1 7-[4-(4-Fluoro-Phenyl)-5-Hydroxymethyl-2,6- Diisopropyl-Pyridin-3-Yl]-3,5-Dihydroxy-Heptanoic acid PDB code: 1hwj(A).
		12. Ligand: HR2 × 1 (3r,5r)-7-[3-(4-Fluorophenyl)-1-Isopropyl-8-Oxo-7- Phenyl-1,4,5,6,7,8-Hexahydropyrrolo[2,3- C]azepin-2- Yl]-3,5-Dihydroxyheptanoic acid PDB code: 2q6b(A).
		13. Ligand: 882 × 2 (3r,5r)-7-[5-(Anilinocarbonyl)-3,4-Bis(4-Fluorophenyl)- 1-Isopropyl-1h-Pyrrol-2-Yl]-3,5- Dihydroxyheptanoic acid PDB codes: 2q1l(A),
		14. Ligand: HR1 × 1 (3r,5r)-7-[1-(4-Fluorophenyl)-3-Isopropyl-4-Oxo-5- Phenyl-4,5-Dihydro-3h-Pyrrolo[2,3-C]quinolin-2- Yl]-3, 5-Dihydroxyheptanoic acid PDB code: 2q6c(A).
		15. Ligand: RID × 1 (3r,5r)-7-[2-(4-Fluorophenyl)-5-(1-Methylethyl)-4- (Morpholin-4-Ylsulfonyl)-3-Phenyl-1h-Pyrrol-1- Yl]-3,5- Dihydroxyheptanoic acid PDB code: 3bgl(A).
		16. Ligand: 882 × 2 (3r,5r)-7-[5-(Anilinocarbonyl)-3,4-Bis(4- Fluorophenyl)-1-Isopropyl-1h-Pyrrol-2-Yl]-3,5- Dihydroxyheptanoic acid PDB codes: 3cd7(A),
		17. Ligand: 3HI × 2 (3r,5r)-7-[2-(4-Fluorophenyl)-4-[(2-Hydroxyphenyl) carbamoyl]-5-(1-Methylethyl)-3-Phenyl-1h-Pyrrol- 1-Yl]- 3,5-Dihydroxyheptanoic acid PDB codes: 3cct(A),
		18. Ligand: 4HI × 2 (3r,5r)-7-[4-(Benzylcarbamoyl)-2-(4-Fluorophenyl)-5- (1-Methylethyl)-1h-Imidazol-1-Yl]-3,5- Dihydroxyheptanoic acid PDB codes: 3ccw(A),
		19. Ligand: 5HI × 2 (3r,5r)-7-[2-(4-Fluorophenyl)-4-{[(1s)-2-Hydroxy-1- Phenylethyl]carbamoyl}-5-(1-Methylethyl)-1h- Imidazol- 1-Yl]-3,5-Dihydroxyheptanoic acid PDB codes: 3ccz(A),
		20. Ligand: 6HI × 2 (3r,5r)-7-{2-[(4-Fluorobenzyl)carbamoyl]-4-(4- Fluorophenyl)-1-(1-Methylethyl)-1h-Imidazol-5-Yl}- 3,5- Dihydroxyheptanoic acid PDB codes: 3cd0(A),
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