Structure of PDB 6c5q Chain A Binding Site BS02

Receptor Information
>6c5q Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHGSHMESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVI
YDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEY
AKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMT
REFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPG
LLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEH
VQLLQVIKKTETDMSLHPLLQEIYKDLY
Ligand information
Ligand IDEKS
InChIInChI=1S/C34H40N2O4/c1-21-23(3)36(20-24-10-9-11-28(18-24)40-34(7,8)32(38)39)30-17-14-26(19-29(21)30)31(37)35-22(2)25-12-15-27(16-13-25)33(4,5)6/h9-19,22H,20H2,1-8H3,(H,35,37)(H,38,39)/t22-/m0/s1
InChIKeyDLXSTRGKTJFVEB-QFIPXVFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(n(c2c1cc(cc2)C(=O)N[C@@H](C)c3ccc(cc3)C(C)(C)C)Cc4cccc(c4)OC(C)(C)C(=O)O)C
ACDLabs 12.01Cc3c2c(ccc(C(=O)NC(c1ccc(cc1)C(C)(C)C)C)c2)n(c3C)Cc4cccc(c4)OC(C(O)=O)(C)C
OpenEye OEToolkits 2.0.6Cc1c(n(c2c1cc(cc2)C(=O)NC(C)c3ccc(cc3)C(C)(C)C)Cc4cccc(c4)OC(C)(C)C(=O)O)C
CACTVS 3.385C[C@H](NC(=O)c1ccc2n(Cc3cccc(OC(C)(C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)C
CACTVS 3.385C[CH](NC(=O)c1ccc2n(Cc3cccc(OC(C)(C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)C
FormulaC34 H40 N2 O4
Name2-{3-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenoxy}-2-methylpropanoic acid
ChEMBLCHEMBL3678120
DrugBank
ZINCZINC000206000535
PDB chain6c5q Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6c5q PPAR gamma in Complex with an Antagonist and Inverse Agonist: a Tumble and Trap Mechanism of the Activation Helix.
Resolution2.404 Å
Binding residue
(original residue number in PDB)		G258 I262 F264 K265 H266 R280 Q283 L465 Y473
Binding residue
(residue number reindexed from 1)		G59 I63 F65 K66 H67 R81 Q84 L266 Y274
Annotation score1
Binding affinityMOAD: ic50=220nM
PDBbind-CN: -logKd/Ki=6.66,IC50=220nM
BindingDB: IC50=321nM
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:6c5q, PDBe:6c5q, PDBj:6c5q
PDBsum6c5q
PubMed30123887
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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