Structure of PDB 1hwj Chain B Binding Site BS05

Receptor Information
>1hwj 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 ID116
InChIInChI=1S/C26H36FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-9,15-16,19-20,29-30H,10-14H2,1-5H3,(H,31,32)/t19-,20-/m1/s1
InChIKeySRJZNZZJAOQUOF-WOJBJXKFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)c1c(c(c(c(n1)C(C)C)COC)c2ccc(cc2)F)CCC(CC(CC(=O)O)O)O
CACTVS 3.341COCc1c(nc(C(C)C)c(CC[CH](O)C[CH](O)CC(O)=O)c1c2ccc(F)cc2)C(C)C
ACDLabs 10.04O=C(O)CC(O)CC(O)CCc1c(nc(c(c1c2ccc(F)cc2)COC)C(C)C)C(C)C
CACTVS 3.341COCc1c(nc(C(C)C)c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c1c2ccc(F)cc2)C(C)C
OpenEye OEToolkits 1.5.0CC(C)c1c(c(c(c(n1)C(C)C)COC)c2ccc(cc2)F)CC[C@H](C[C@H](CC(=O)O)O)O
FormulaC26 H36 F N O5
Name7-[4-(4-FLUORO-PHENYL)-5-HYDROXYMETHYL-2,6-DIISOPROPYL-PYRIDIN-3-YL]-3,5-DIHYDROXY-HEPTANOIC ACID;
CERIVASTATIN
ChEMBL
DrugBank
ZINCZINC000033821162
PDB chain1hwj Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1hwj Structural mechanism for statin inhibition of HMG-CoA reductase.
Resolution2.26 Å
Binding residue
(original residue number in PDB)		R590 V683 S684 D690 K691 K692
Binding residue
(residue number reindexed from 1)		R128 V221 S222 D228 K229 K230
Annotation score1
Binding affinityMOAD: ic50=10nM
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:1hwj, PDBe:1hwj, PDBj:1hwj
PDBsum1hwj
PubMed11349148
UniProtP04035|HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (Gene Name=HMGCR)

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