Structure of PDB 1hw9 Chain C Binding Site BS02

Receptor Information
>1hw9 Chain C (length=389) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDAEIIAYKLETLIETHERGVSIRRQLLSKKLSEPSSLQYLPYRDYNYSL
VMGACCENVIGYMPIPVGVAGPLCLDEKEFQVPMATTEGCLVASTNRGCR
AIGLGGGASSRVLADGMTRGPVVRLPRACDSAEVKAWLETSEGFAVIKEA
FDSTSRFARLQKLHTSIAGRNLYIRFQSRSGDAMGMNMISKGTEKALSKL
HEYFPEMQILAVSGNYCTDKKPAAINWIEGRGKSVVCEAVIPAKVVREVL
KTTTEAMIEVNINKNLVGSAMAGSIGGYNAHAANIVTAIYIACGQDAAQN
VGSSNCITLMEASGPTNEDLYISCTMPSIEIGTVGGGTNLLPQQACLQML
GVQGACKDNPGENARQLARIVCGTVMAGELSLMAALAAG
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 C Residue 1 [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)		R590 V683 S684 D690 K692
Binding residue
(residue number reindexed from 1)		R119 V212 S213 D219 K221
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) E88 K220 D296
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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