Structure of PDB 4xuh Chain A Binding Site BS02

Receptor Information
>4xuh Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKFKHSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLND
QVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDF
MEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNL
LQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDM
SLHPLLQEIYKDLY
Ligand information
Ligand IDSFI
InChIInChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
InChIKeyLFWHFZJPXXOYNR-MFOYZWKCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)SC)F)CC(=O)O
OpenEye OEToolkits 1.7.2CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)SC)F)CC(=O)O
ACDLabs 12.01O=C(O)CC=2c3cc(F)ccc3\C(=C/c1ccc(SC)cc1)C=2C
CACTVS 3.370CSc1ccc(cc1)/C=C2/C(=C(CC(O)=O)c3cc(F)ccc23)C
CACTVS 3.370CSc1ccc(cc1)C=C2C(=C(CC(O)=O)c3cc(F)ccc23)C
FormulaC20 H17 F O2 S
Name2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanoic acid;
sulindac sulfide
ChEMBLCHEMBL18797
DrugBank
ZINCZINC000012404515
PDB chain4xuh 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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PDB4xuh Mechanisms of peroxisome proliferator activated receptor gamma regulation by non-steroidal anti-inflammatory drugs.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		F282 C285 H323 Y327 F360 F363 M364 H449 L469 Y473
Binding residue
(residue number reindexed from 1)		F69 C72 H110 Y114 F147 F150 M151 H236 L256 Y260
Annotation score1
Binding affinityMOAD: ic50=1.87uM
PDBbind-CN: -logKd/Ki=5.73,IC50=1.87uM
BindingDB: EC50=800nM
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:4xuh, PDBe:4xuh, PDBj:4xuh
PDBsum4xuh
PubMed26445566
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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