Structure of PDB 2q6b Chain D Binding Site BS01

Receptor Information
>2q6b Chain D (length=418) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRPNEECLQGAKFLSDAEIIQLVNAKHIPAYKLETLIETHERGVSIRRQL
LSKKLSEPSSLQYLPYRDYNYSLVMGACCENVIGYMPIPVGVAGPLCLDE
KEFQVPMATTEGCLVASTNRGCRAIGLGGGASSRVLADGMTRGPVVRLPR
ACDSAEVKAWLETSEGFAVIKEAFDSTSRFARLQKLHTSIAGRNLYIRFQ
SRSGDAMGMNMISKGTEKALSKLHEYFPEMQILAVSGNYCTDKKPAAINW
IEGRGKSVVCEAVIPAKVVREVLKTTTEAMIEVNINKNLVGSAMAGSIGG
YNAHAANIVTAIYIACGQDAAQNVGSSNCITLMEASGPTNEDLYISCTMP
SIEIGTVGGGTNLLPQQACLQMLGVQGACKDNPGENARQLARIVCGTVMA
GELSLMAALAAGHLVKSH
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 C Residue 3003 [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)		R590 V683 S684 D690 K691 K692
Binding residue
(residue number reindexed from 1)		R142 V235 S236 D242 K243 K244
Annotation score1
Binding affinityMOAD: ic50=0.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) E559 K691 D767 H866
Catalytic site (residue number reindexed from 1) E111 K243 D319 H418
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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