Structure of PDB 2q6b Chain A Binding Site BS02

Receptor Information
>2q6b Chain A (length=425) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HEPRPNEECLQILGNAEKGAKFLSDAEIIQLVNAKHIPAYKLETLIETHE
RGVSIRRQLLSKKLSEPSSLQYLPYRDYNYSLVMGACCENVIGYMPIPVG
VAGPLCLDEKEFQVPMATTEGCLVASTNRGCRAIGLGGGASSRVLADGMT
RGPVVRLPRACDSAEVKAWLETSEGFAVIKEAFDSTSRFARLQKLHTSIA
GRNLYIRFQSRSGDAMGMNMISKGTEKALSKLHEYFPEMQILAVSGNYCT
DKKPAAINWIEGRGKSVVCEAVIPAKVVREVLKTTTEAMIEVNINKNLVG
SAMAGSIGGYNAHAANIVTAIYIACGQDAAQNVGSSNCITLMEASGPTNE
DLYISCTMPSIEIGTVGGGTNLLPQQACLQMLGVQGACKDNPGENARQLA
RIVCGTVMAGELSLMAALAAGHLVK
Ligand information
Ligand IDHR2
InChIInChI=1S/C30H35FN2O5/c1-19(2)33-26(15-14-23(34)17-24(35)18-27(36)37)28(20-10-12-21(31)13-11-20)25-9-6-16-32(30(38)29(25)33)22-7-4-3-5-8-22/h3-5,7-8,10-13,19,23-24,34-35H,6,9,14-18H2,1-2H3,(H,36,37)/t23-,24-/m1/s1
InChIKeyOMBVEVHRIQULKW-DNQXCXABSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c3CCCN(C(=O)c13)c4ccccc4
CACTVS 3.341CC(C)n1c(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc(F)cc2)c3CCCN(C(=O)c13)c4ccccc4
OpenEye OEToolkits 1.5.0CC(C)n1c(c(c2c1C(=O)N(CCC2)c3ccccc3)c4ccc(cc4)F)CCC(CC(CC(=O)O)O)O
ACDLabs 10.04O=C(O)CC(O)CC(O)CCc1c(c3c(n1C(C)C)C(=O)N(c2ccccc2)CCC3)c4ccc(F)cc4
OpenEye OEToolkits 1.5.0CC(C)n1c(c(c2c1C(=O)N(CCC2)c3ccccc3)c4ccc(cc4)F)CC[C@H](C[C@H](CC(=O)O)O)O
FormulaC30 H35 F N2 O5
Name(3R,5R)-7-[3-(4-FLUOROPHENYL)-1-ISOPROPYL-8-OXO-7-PHENYL-1,4,5,6,7,8-HEXAHYDROPYRROLO[2,3-C]AZEPIN-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID
ChEMBLCHEMBL521039
DrugBank
ZINCZINC000016052419
PDB chain2q6b Chain A Residue 3002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2q6b Design and synthesis of novel, conformationally restricted HMG-CoA reductase inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E559 C561 L562 S565 R568 K735 A751 L853 L862
Binding residue
(residue number reindexed from 1)		E120 C122 L123 S126 R129 K296 A312 L414 L423
Annotation score1
Binding affinityMOAD: ic50=0.3nM
PDBbind-CN: -logKd/Ki=9.52,IC50=0.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) E559 K691 D767
Catalytic site (residue number reindexed from 1) E120 K252 D328
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:2q6b, PDBe:2q6b, PDBj:2q6b
PDBsum2q6b
PubMed17574411
UniProtP04035|HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (Gene Name=HMGCR)

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