Structure of PDB 3cda Chain B Binding Site BS02

Receptor Information
>3cda 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 ID8HI
InChIInChI=1S/C33H36FN3O7S/c1-20(2)37-28(17-14-25(38)18-26(39)19-29(40)41)30(22-8-10-23(34)11-9-22)31(21-6-4-3-5-7-21)32(37)33(42)36-24-12-15-27(16-13-24)45(35,43)44/h3-13,15-16,20,25-26,38-39H,14,17-19H2,1-2H3,(H,36,42)(H,40,41)(H2,35,43,44)/t25-,26-/m1/s1
InChIKeyZBCQTJGKEZGMGJ-CLJLJLNGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)n1c(c(c(c1C(=O)Nc2ccc(cc2)S(=O)(=O)N)c3ccccc3)c4ccc(cc4)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(c2ccc(F)cc2)c(c3ccccc3)c1C(=O)Nc4ccc(cc4)[S](N)(=O)=O
CACTVS 3.341CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1C(=O)Nc4ccc(cc4)[S](N)(=O)=O
ACDLabs 10.04O=S(=O)(N)c1ccc(cc1)NC(=O)c2c(c(c(n2C(C)C)CCC(O)CC(O)CC(=O)O)c3ccc(F)cc3)c4ccccc4
OpenEye OEToolkits 1.5.0CC(C)n1c(c(c(c1C(=O)Nc2ccc(cc2)S(=O)(=O)N)c3ccccc3)c4ccc(cc4)F)CCC(CC(CC(=O)O)O)O
FormulaC33 H36 F N3 O7 S
Name(3R,5R)-7-{3-(4-fluorophenyl)-1-(1-methylethyl)-4-phenyl-5-[(4-sulfamoylphenyl)carbamoyl]-1H-pyrrol-2-yl}-3,5-dihydroxyheptanoic acid
ChEMBLCHEMBL1206225
DrugBank
ZINCZINC000024974102
PDB chain3cda Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cda Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		R590 V683 S684 D690 K692
Binding residue
(residue number reindexed from 1)		R150 V243 S244 D250 K252
Annotation score1
Binding affinityMOAD: Kd=26.3nM
PDBbind-CN: -logKd/Ki=7.58,Kd=26.3nM
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:3cda, PDBe:3cda, PDBj:3cda
PDBsum3cda
PubMed18540668
UniProtP04035|HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (Gene Name=HMGCR)

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