Structure of PDB 7a7h Chain A Binding Site BS01

Receptor Information
>7a7h Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIY
DMNSLMMGSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQV
TLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFME
PKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQ
ALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTESLHPL
LQEIYKD
Ligand information
Ligand IDTK9
InChIInChI=1S/C21H22F3NO4/c1-3-14(20(27)28)10-13-4-6-15(7-5-13)19(26)25-12-16-8-9-17(29-2)11-18(16)21(22,23)24/h4-9,11,14H,3,10,12H2,1-2H3,(H,25,26)(H,27,28)/t14-/m1/s1
InChIKeyVPAHYLNIDWFBPW-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[CH](Cc1ccc(cc1)C(=O)NCc2ccc(OC)cc2C(F)(F)F)C(O)=O
CACTVS 3.385CC[C@H](Cc1ccc(cc1)C(=O)NCc2ccc(OC)cc2C(F)(F)F)C(O)=O
OpenEye OEToolkits 2.0.7CC[C@H](Cc1ccc(cc1)C(=O)NCc2ccc(cc2C(F)(F)F)OC)C(=O)O
OpenEye OEToolkits 2.0.7CCC(Cc1ccc(cc1)C(=O)NCc2ccc(cc2C(F)(F)F)OC)C(=O)O
FormulaC21 H22 F3 N O4
Name(2~{R})-2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
ChEMBLCHEMBL5077503
DrugBank
ZINCZINC000575440733
PDB chain7a7h 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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PDB7a7h Combined Cardioprotective and Adipocyte Browning Effects Promoted by the Eutomer of Dual sEH/PPAR gamma Modulator.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G284 C285 R288 S289 H323 I326 I341 M364 H449 Y473
Binding residue
(residue number reindexed from 1)		G69 C70 R73 S74 H108 I111 I126 M149 H234 Y255
Annotation score1
Binding affinityBindingDB: EC50=300nM
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:7a7h, PDBe:7a7h, PDBj:7a7h
PDBsum7a7h
PubMed33620196
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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