Structure of PDB 1hw8 Chain B Binding Site BS01

Receptor Information
>1hw8 Chain B (length=410) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPNEECLQIKFLSDAEIIQLVNAKHIPAYKLETLIETHERGVSIRRQLLS
KKLSEPSSLQYLPYRDYNYSLVMGACCENVIGYMPIPVGVAGPLCLDEKE
FQVPMATTEGCLVASTNRGCRAIGLGGGASSRVLADGMTRGPVVRLPRAC
DSAEVKAWLETSEGFAVIKEAFDSTSRFARLQKLHTSIAGRNLYIRFQSR
SGDAMGMNMISKGTEKALSKLHEYFPEMQILAVSGNYCTDKKPAAINWIE
GRGKSVVCEAVIPAKVVREVLKTTTEAMIEVNINKNLVGSAMAGSIGGYN
AHAANIVTAIYIACGQDAAQNVGSSNCITLMEASGPTNEDLYISCTMPSI
EIGTVGGGTNLLPQQACLQMLGVQGACKDNPGENARQLARIVCGTVMAGE
LSLMAALAAG
Ligand information
Ligand ID114
InChIInChI=1S/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27)/t14-,15-,17+,18+,19-,20-,22-/m0/s1
InChIKeyBOZILQFLQYBIIY-INTXDZFKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O
CACTVS 3.370CC[CH](C)C(=O)O[CH]1CCC=C2C=C[CH](C)[CH](CC[CH](O)C[CH](O)CC(O)=O)[CH]12
CACTVS 3.370CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12
ACDLabs 12.01O=C(O)CC(O)CC(O)CCC2C(C=CC1=CCCC(OC(=O)C(C)CC)C12)C
OpenEye OEToolkits 1.7.6CCC(C)C(=O)OC1CCC=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O
FormulaC23 H36 O6
Name(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]h eptanoic acid;
Hydrolyzed Compactin;
Hydrolyzed Mevastatin
ChEMBLCHEMBL503456
DrugBank
ZINCZINC000004134477
PDB chain1hw8 Chain A Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1hw8 Structural mechanism for statin inhibition of HMG-CoA reductase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E559 S565 K735 A751 N755
Binding residue
(residue number reindexed from 1)		E109 S115 K285 A301 N305
Annotation score1
Binding affinityMOAD: ic50=23nM
Enzymatic activity
Catalytic site (original residue number in PDB) E559 K691 D767
Catalytic site (residue number reindexed from 1) E109 K241 D317
Enzyme Commision number 1.1.1.34: hydroxymethylglutaryl-CoA reductase (NADPH).
Gene Ontology
Molecular Function
GO:0004420 hydroxymethylglutaryl-CoA reductase (NADPH) activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0050661 NADP binding
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0015936 coenzyme A metabolic process
Cellular Component
GO:0005789 endoplasmic reticulum membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1hw8, PDBe:1hw8, PDBj:1hw8
PDBsum1hw8
PubMed11349148
UniProtP04035|HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (Gene Name=HMGCR)

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