Structure of PDB 4xuh Chain B Binding Site BS01

Receptor Information
>4xuh Chain B (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKSPFVIYDMNSLMMGED
KIKFKHITPKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQV
TLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFME
PKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQ
ALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETHPLL
QEIYKDLY
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 B Residue 501 [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)		I281 C285 R288 S289 I326 L330 L333 V339 I341
Binding residue
(residue number reindexed from 1)		I66 C70 R73 S74 I111 L115 L118 V124 I126
Annotation score1
Binding affinityMOAD: 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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