Structure of PDB 6c5t Chain A Binding Site BS01

Receptor Information
>6c5t Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HGSHMESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYD
MNSLMMGEDKIKFKHIQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGF
VNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSL
RKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPI
EDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVI
KKTETDSLHPLLQEIYKDLY
Ligand information
Ligand IDEKP
InChIInChI=1S/C33H36N2O3/c1-20-22(3)35(19-23-9-14-28(15-10-23)33(4,5)32(37)38)30-16-13-27(18-29(20)30)31(36)34-21(2)25-7-6-8-26(17-25)24-11-12-24/h6-10,13-18,21,24H,11-12,19H2,1-5H3,(H,34,36)(H,37,38)/t21-/m1/s1
InChIKeyDVWSHWWLAFDNHD-OAQYLSRUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H](NC(=O)c1ccc2n(Cc3ccc(cc3)C(C)(C)C(O)=O)c(C)c(C)c2c1)c4cccc(c4)C5CC5
ACDLabs 12.01C(C)(c2cccc(C1CC1)c2)NC(=O)c3cc4c(cc3)n(c(c4C)C)Cc5ccc(cc5)C(C)(C)C(=O)O
CACTVS 3.385C[CH](NC(=O)c1ccc2n(Cc3ccc(cc3)C(C)(C)C(O)=O)c(C)c(C)c2c1)c4cccc(c4)C5CC5
OpenEye OEToolkits 2.0.6Cc1c(n(c2c1cc(cc2)C(=O)NC(C)c3cccc(c3)C4CC4)Cc5ccc(cc5)C(C)(C)C(=O)O)C
OpenEye OEToolkits 2.0.6Cc1c(n(c2c1cc(cc2)C(=O)N[C@H](C)c3cccc(c3)C4CC4)Cc5ccc(cc5)C(C)(C)C(=O)O)C
FormulaC33 H36 N2 O3
Name2-{4-[(5-{[(1R)-1-(3-cyclopropylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenyl}-2-methylpropanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6c5t Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6c5t PPAR gamma in Complex with an Antagonist and Inverse Agonist: a Tumble and Trap Mechanism of the Activation Helix.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		I281 G284 C285 F287 R288 A292 I326 L330 L333 I341 S342
Binding residue
(residue number reindexed from 1)		I75 G78 C79 F81 R82 A86 I120 L124 L127 I135 S136
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.97,IC50=108nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6c5t, PDBe:6c5t, PDBj:6c5t
PDBsum6c5t
PubMed30123887
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

[Back to BioLiP]