Structure of PDB 3cd5 Chain D Binding Site BS01

Receptor Information
>3cd5 Chain D (length=416) 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
GELSLMAALAAGHLVK
Ligand information
Ligand ID7HI
InChIInChI=1S/C31H38N2O5/c1-2-27-30(31(38)32-23-15-13-22(14-16-23)21-9-5-3-6-10-21)26-11-7-4-8-12-28(26)33(27)18-17-24(34)19-25(35)20-29(36)37/h3,5-6,9-10,13-16,24-25,34-35H,2,4,7-8,11-12,17-20H2,1H3,(H,32,38)(H,36,37)/t24-,25-/m1/s1
InChIKeyOUBFNRRLNMXSKZ-JWQCQUIFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCc1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c2CCCCCc2c1C(=O)Nc3ccc(cc3)c4ccccc4
ACDLabs 10.04O=C(O)CC(O)CC(O)CCn1c(c(c2c1CCCCC2)C(=O)Nc4ccc(c3ccccc3)cc4)CC
OpenEye OEToolkits 1.5.0CCc1c(c2c(n1CCC(CC(CC(=O)O)O)O)CCCCC2)C(=O)Nc3ccc(cc3)c4ccccc4
CACTVS 3.341CCc1n(CC[CH](O)C[CH](O)CC(O)=O)c2CCCCCc2c1C(=O)Nc3ccc(cc3)c4ccccc4
OpenEye OEToolkits 1.5.0CCc1c(c2c(n1CC[C@H](C[C@H](CC(=O)O)O)O)CCCCC2)C(=O)Nc3ccc(cc3)c4ccccc4
FormulaC31 H38 N2 O5
Name(3R,5R)-7-[3-(biphenyl-4-ylcarbamoyl)-2-ethyl-5,6,7,8-tetrahydrocyclohepta[b]pyrrol-1(4H)-yl]-3,5-dihydroxyheptanoic acid
ChEMBL
DrugBank
ZINCZINC000039077460
PDB chain3cd5 Chain D Residue 3 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cd5 Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
Resolution2.39 Å
Binding residue
(original residue number in PDB)		E559 A564 S565 R568 K735 A751 H752 L853 V863 K864
Binding residue
(residue number reindexed from 1)		E111 A116 S117 R120 K287 A303 H304 L405 V415 K416
Annotation score1
Binding affinityMOAD: Kd=12.7nM
Enzymatic activity
Catalytic site (original residue number in PDB) E559 K691 D767
Catalytic site (residue number reindexed from 1) E111 K243 D319
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:3cd5, PDBe:3cd5, PDBj:3cd5
PDBsum3cd5
PubMed18540668
UniProtP04035|HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (Gene Name=HMGCR)

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