Structure of PDB 3bgl Chain B Binding Site BS01

Receptor Information
>3bgl Chain B (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 IDRID
InChIInChI=1S/C30H37FN2O7S/c1-20(2)28-30(41(38,39)32-14-16-40-17-15-32)27(21-6-4-3-5-7-21)29(22-8-10-23(31)11-9-22)33(28)13-12-24(34)18-25(35)19-26(36)37/h3-11,20,24-25,34-35H,12-19H2,1-2H3,(H,36,37)/t24-,25-/m1/s1
InChIKeyXLVZRBHNHHAPDT-JWQCQUIFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1[S](=O)(=O)N4CCOCC4
OpenEye OEToolkits 1.5.0CC(C)c1c(c(c(n1CC[C@H](C[C@H](CC(=O)O)O)O)c2ccc(cc2)F)c3ccccc3)S(=O)(=O)N4CCOCC4
ACDLabs 10.04O=S(=O)(N1CCOCC1)c4c(c2ccccc2)c(c3ccc(F)cc3)n(c4C(C)C)CCC(O)CC(O)CC(=O)O
OpenEye OEToolkits 1.5.0CC(C)c1c(c(c(n1CCC(CC(CC(=O)O)O)O)c2ccc(cc2)F)c3ccccc3)S(=O)(=O)N4CCOCC4
CACTVS 3.341CC(C)c1n(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1[S](=O)(=O)N4CCOCC4
FormulaC30 H37 F N2 O7 S
Name(3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-4-(morpholin-4-ylsulfonyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
ChEMBLCHEMBL1207385
DrugBank
ZINCZINC000024963177
PDB chain3bgl Chain A Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bgl Hepatoselectivity of statins: design and synthesis of 4-sulfamoyl pyrroles as HMG-CoA reductase inhibitors.
Resolution2.225 Å
Binding residue
(original residue number in PDB)		E559 C561 S565 K735 A751 L853 A856 L857
Binding residue
(residue number reindexed from 1)		E119 C121 S125 K295 A311 L413 A416 L417
Annotation score1
Binding affinityMOAD: ic50=4.5nM
PDBbind-CN: -logKd/Ki=8.35,IC50=4.5nM
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:3bgl, PDBe:3bgl, PDBj:3bgl
PDBsum3bgl
PubMed18155906
UniProtP04035|HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (Gene Name=HMGCR)

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