Structure of PDB 1hwj Chain D Binding Site BS02

Receptor Information
>1hwj Chain D (length=392) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSDAEIIQLVNALETLIETHERGVSIRRQLLSKKLSEPSSLQYLPYRDYN
YSLVMGACCENVIGYMPIPVGVAGPLCLDEKEFQVPMATTEGCLVASTNR
GCRAIGLGGGASSRVLADGMTRGPVVRLPRACDSAEVKAWLETSEGFAVI
KEAFDSTSRFARLQKLHTSIAGRNLYIRFQSRSGDAMGMNMISKGTEKAL
SKLHEYFPEMQILAVSGNYCTDKKPAAINWIEGRGKSVVCEAVIPAKVVR
EVLKTTTEAMIEVNINKNLVGSAMAGSIGGYNAHAANIVTAIYIACGQDA
AQNVGSSNCITLMEASGPTNEDLYISCTMPSIEIGTVGGGTNLLPQQACL
QMLGVQGACKDNPGENARQLARIVCGTVMAGELSLMAALAAG
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 C Residue 4 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1hwj Structural mechanism for statin inhibition of HMG-CoA reductase.
Resolution2.26 Å
Binding residue
(original residue number in PDB)		E559 C561 L562 K735 A751 N755 L853
Binding residue
(residue number reindexed from 1)		E91 C93 L94 K267 A283 N287 L385
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) E91 K223 D299
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
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)

[Back to BioLiP]