Structure of PDB 3cd0 Chain A Binding Site BS02

Receptor Information
>3cd0 Chain A (length=421) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPRPNEECLQILGNAEKGAKFLSDAEIIQLVNAKHIPAYKLETLIETHER
GVSIRRQLLSKKLSEPSSLQYLPYRDYNYSLVMGACCENVIGYMPIPVGV
AGPLCLDEKEFQVPMATTEGCLVASTNRGCRAIGLGGGASSRVLADGMTR
GPVVRLPRACDSAEVKAWLETSEGFAVIKEAFDSTSRFARLQKLHTSIAG
RNLYIRFQSRSGDAMGMNMISKGTEKALSKLHEYFPEMQILAVSGNYCTD
KKPAAINWIEGRGKSVVCEAVIPAKVVREVLKTTTEAMIEVNINKNLVGS
AMAGSIGGYNAHAANIVTAIYIACGQDAAQNVGSSNCITLMEASGPTNED
LYISCTMPSIEIGTVGGGTNLLPQQACLQMLGVQGACKDNPGENARQLAR
IVCGTVMAGELSLMAALAAGH
Ligand information
Ligand ID6HI
InChIInChI=1S/C27H31F2N3O5/c1-16(2)32-23(12-11-21(33)13-22(34)14-24(35)36)25(18-5-9-20(29)10-6-18)31-26(32)27(37)30-15-17-3-7-19(28)8-4-17/h3-10,16,21-22,33-34H,11-15H2,1-2H3,(H,30,37)(H,35,36)/t21-,22-/m1/s1
InChIKeyKNKKPGAQSAHIHV-FGZHOGPDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)n1c(c(nc1C(=O)NCc2ccc(cc2)F)c3ccc(cc3)F)CCC(CC(CC(=O)O)O)O
CACTVS 3.341CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(nc1C(=O)NCc2ccc(F)cc2)c3ccc(F)cc3
OpenEye OEToolkits 1.5.0CC(C)n1c(c(nc1C(=O)NCc2ccc(cc2)F)c3ccc(cc3)F)CC[C@H](C[C@H](CC(=O)O)O)O
CACTVS 3.341CC(C)n1c(CC[CH](O)C[CH](O)CC(O)=O)c(nc1C(=O)NCc2ccc(F)cc2)c3ccc(F)cc3
ACDLabs 10.04O=C(NCc1ccc(F)cc1)c2nc(c(n2C(C)C)CCC(O)CC(O)CC(=O)O)c3ccc(F)cc3
FormulaC27 H31 F2 N3 O5
Name(3R,5R)-7-{2-[(4-fluorobenzyl)carbamoyl]-4-(4-fluorophenyl)-1-(1-methylethyl)-1H-imidazol-5-yl}-3,5-dihydroxyheptanoic acid
ChEMBL
DrugBank
ZINCZINC000011687461
PDB chain3cd0 Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cd0 Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R590 S661 S684 D690 K692
Binding residue
(residue number reindexed from 1)		R150 S221 S244 D250 K252
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.57,Kd=26.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) E559 K691 D767
Catalytic site (residue number reindexed from 1) E119 K251 D327
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:3cd0, PDBe:3cd0, PDBj:3cd0
PDBsum3cd0
PubMed18540668
UniProtP04035|HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (Gene Name=HMGCR)

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