Structure of PDB 5two Chain A Binding Site BS02

Receptor Information
>5two 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 ID7MV
InChIInChI=1S/C23H18ClFN2O/c24-20-8-6-17(12-21(20)25)15-27-11-10-18-13-19(7-9-22(18)27)23(28)26-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,26,28)
InChIKeyBYYJMWFBVAZQMV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1cc(Cn2ccc3cc(ccc23)C(=O)NCc4ccccc4)ccc1Cl
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNC(=O)c2ccc3c(c2)ccn3Cc4ccc(c(c4)F)Cl
ACDLabs 12.01C(c1ccccc1)NC(=O)c4ccc3c(ccn3Cc2cc(c(cc2)Cl)F)c4
FormulaC23 H18 Cl F N2 O
NameN-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-1H-indole-5-carboxamide
ChEMBL
DrugBank
ZINCZINC000584905353
PDB chain5two Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5two Identification of a novel selective PPAR gamma ligand with a unique binding mode and improved therapeutic profile in vitro.
Resolution1.927 Å
Binding residue
(original residue number in PDB)		F282 G284 C285 R288 S289 Y327 L330 I341 F363 M364 H449 L469 Y473
Binding residue
(residue number reindexed from 1)		F76 G78 C79 R82 S83 Y121 L124 I135 F157 M158 H243 L263 Y267
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.09,Ki=8.06nM
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:5two, PDBe:5two, PDBj:5two
PDBsum5two
PubMed28128331
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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