Structure of PDB 3kmg Chain D Binding Site BS02

Receptor Information
>3kmg Chain D (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMM
GEDKKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKY
GVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEF
AVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQ
LKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQ
EIYKDL
Ligand information
Ligand ID538
InChIInChI=1S/C34H32N2O3/c1-4-31(26-10-6-5-7-11-26)35-33(37)27-18-19-32-30(20-27)22(2)23(3)36(32)21-24-14-16-25(17-15-24)28-12-8-9-13-29(28)34(38)39/h5-20,31H,4,21H2,1-3H3,(H,35,37)(H,38,39)/t31-/m0/s1
InChIKeyGAGNYMUXGIUCTR-HKBQPEDESA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC[C@H](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccccc5
CACTVS 3.352CC[CH](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccccc5
OpenEye OEToolkits 1.7.0CC[C@@H](c1ccccc1)NC(=O)c2ccc3c(c2)c(c(n3Cc4ccc(cc4)c5ccccc5C(=O)O)C)C
OpenEye OEToolkits 1.7.0CCC(c1ccccc1)NC(=O)c2ccc3c(c2)c(c(n3Cc4ccc(cc4)c5ccccc5C(=O)O)C)C
FormulaC34 H32 N2 O3
Name4'-[(2,3-dimethyl-5-{[(1S)-1-phenylpropyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid
ChEMBLCHEMBL1230353
DrugBank
ZINCZINC000044460346
PDB chain3kmg Chain D Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kmg Synthesis and biological activities of novel indole derivatives as potent and selective PPAR-gamma modulators
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F282 G284 C285 Q286 R288 S289 H323 I326 Y327 L330 I341 S342 F363 H449 Y473
Binding residue
(residue number reindexed from 1)		F62 G64 C65 Q66 R68 S69 H103 I106 Y107 L110 I121 S122 F143 H229 Y253
Annotation score1
Binding affinityBindingDB: EC50=0.8nM,IC50=8nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3kmg, PDBe:3kmg, PDBj:3kmg
PDBsum3kmg
PubMed
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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