Structure of PDB 8dk4 Chain A Binding Site BS02

Receptor Information
>8dk4 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]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGF
VNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSL
RKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPI
EDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVI
KKTETDMSLHPLLQEIYKDL
Ligand information
Ligand IDSJ9
InChIInChI=1S/C24H18ClFN2O3/c25-19-8-6-16(10-20(19)26)14-28-21-9-7-17(11-18(21)12-22(28)24(30)31)23(29)27-13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,27,29)(H,30,31)
InChIKeyQNQATVBNODOSPT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c1cc2cc(ccc2n1Cc1ccc(Cl)c(F)c1)C(=O)NCc1ccccc1
CACTVS 3.385OC(=O)c1cc2cc(ccc2n1Cc3ccc(Cl)c(F)c3)C(=O)NCc4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)c2ccc3c(c2)cc(n3Cc4ccc(c(c4)F)Cl)C(=O)O
FormulaC24 H18 Cl F N2 O3
Name5-(benzylcarbamoyl)-1-[(4-chloro-3-fluorophenyl)methyl]-1H-indole-2-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8dk4 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]
PDB8dk4 Identification of VSP-51-2 as the Novel and Safe PPAR gamma Modulator: Structure-Based Design, Biological Validation and Crystal Analysis
Resolution2.6 Å
Binding residue
(original residue number in PDB)		F282 G284 C285 Q286 R288 S289 Y327 I341 M348 M364 H449
Binding residue
(residue number reindexed from 1)		F76 G78 C79 Q80 R82 S83 Y121 I135 M142 M158 H243
Annotation score1
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:8dk4, PDBe:8dk4, PDBj:8dk4
PDBsum8dk4
PubMed
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

[Back to BioLiP]