Structure of PDB 1hwk Chain B Binding Site BS03

Receptor Information
>1hwk Chain B (length=393) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDAEIIQLVNAYKLETLIETHERGVSIRRQLLSKKLSEPSSLQYLPYRDY
NYSLVMGACCENVIGYMPIPVGVAGPLCLDEKEFQVPMATTEGCLVASTN
RGCRAIGLGGGASSRVLADGMTRGPVVRLPRACDSAEVKAWLETSEGFAV
IKEAFDSTSRFARLQKLHTSIAGRNLYIRFQSRSGDAMGMNMISKGTEKA
LSKLHEYFPEMQILAVSGNYCTDKKPAAINWIEGRGKSVVCEAVIPAKVV
REVLKTTTEAMIEVNINKNLVGSAMAGSIGGYNAHAANIVTAIYIACGQD
AAQNVGSSNCITLMEASGPTNEDLYISCTMPSIEIGTVGGGTNLLPQQAC
LQMLGVQGACKDNPGENARQLARIVCGTVMAGELSLMAALAAG
Ligand information
Ligand ID117
InChIInChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
InChIKeyXUKUURHRXDUEBC-KAYWLYCHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)c1n(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1C(=O)Nc4ccccc4
OpenEye OEToolkits 1.5.0CC(C)c1c(c(c(n1CC[C@H](C[C@H](CC(=O)O)O)O)c2ccc(cc2)F)c3ccccc3)C(=O)Nc4ccccc4
OpenEye OEToolkits 1.5.0CC(C)c1c(c(c(n1CCC(CC(CC(=O)O)O)O)c2ccc(cc2)F)c3ccccc3)C(=O)Nc4ccccc4
CACTVS 3.341CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1C(=O)Nc4ccccc4
ACDLabs 10.04O=C(O)CC(O)CC(O)CCn2c(c(c(c2c1ccc(F)cc1)c3ccccc3)C(=O)Nc4ccccc4)C(C)C
FormulaC33 H35 F N2 O5
Name7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL]- 3,5-DIHYDROXY-HEPTANOIC ACID;
ATORVASTATIN
ChEMBLCHEMBL1487
DrugBankDB01076
ZINCZINC000003920719
PDB chain1hwk 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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PDB1hwk Structural mechanism for statin inhibition of HMG-CoA reductase.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		E559 C561 S565 R568 K735 A751 L853 A856 L857
Binding residue
(residue number reindexed from 1)		E92 C94 S98 R101 K268 A284 L386 A389 L390
Annotation score1
Binding affinityMOAD: ic50=8nM
BindingDB: IC50=6nM,Ki=6.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) E559 K691 D767
Catalytic site (residue number reindexed from 1) E92 K224 D300
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:1hwk, PDBe:1hwk, PDBj:1hwk
PDBsum1hwk
PubMed11349148
UniProtP04035|HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (Gene Name=HMGCR)

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