Structure of PDB 1hw9 Chain B Binding Site BS05

Receptor Information
>1hw9 Chain B (length=398) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDAEIIQLVNAKHIPAYKLETLIETHERGVSIRRQLLSKKLSEPSSLQYL
PYRDYNYSLVMGACCENVIGYMPIPVGVAGPLCLDEKEFQVPMATTEGCL
VASTNRGCRAIGLGGGASSRVLADGMTRGPVVRLPRACDSAEVKAWLETS
EGFAVIKEAFDSTSRFARLQKLHTSIAGRNLYIRFQSRSGDAMGMNMISK
GTEKALSKLHEYFPEMQILAVSGNYCTDKKPAAINWIEGRGKSVVCEAVI
PAKVVREVLKTTTEAMIEVNINKNLVGSAMAGSIGGYNAHAANIVTAIYI
ACGQDAAQNVGSSNCITLMEASGPTNEDLYISCTMPSIEIGTVGGGTNLL
PQQACLQMLGVQGACKDNPGENARQLARIVCGTVMAGELSLMAALAAG
Ligand information
Ligand IDSIM
InChIInChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
InChIKeyXWLXKKNPFMNSFA-HGQWONQESA-N
SMILES
SoftwareSMILES
CACTVS 3.352CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12
OpenEye OEToolkits 1.7.0CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)C
CACTVS 3.352CCC(C)(C)C(=O)O[CH]1C[CH](C)C=C2C=C[CH](C)[CH](CC[CH](O)C[CH](O)CC(O)=O)[CH]12
ACDLabs 10.04O=C(O)CC(O)CC(O)CCC2C(C=CC1=CC(CC(OC(=O)C(C)(C)CC)C12)C)C
OpenEye OEToolkits 1.7.0CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C
FormulaC25 H40 O6
NameSimvastatin acid;
DIMETHYL-COMPACTIN
ChEMBLCHEMBL1201391
DrugBankDB14714
ZINCZINC000003833877
PDB chain1hw9 Chain B Residue 3 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1hw9 Structural mechanism for statin inhibition of HMG-CoA reductase.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		E559 C561 L562 S565 K735 A751 N755
Binding residue
(residue number reindexed from 1)		E97 C99 L100 S103 K273 A289 N293
Annotation score1
Binding affinityMOAD: ic50=11nM
Enzymatic activity
Catalytic site (original residue number in PDB) E559 K691 D767
Catalytic site (residue number reindexed from 1) E97 K229 D305
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:1hw9, PDBe:1hw9, PDBj:1hw9
PDBsum1hw9
PubMed11349148
UniProtP04035|HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (Gene Name=HMGCR)

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