Structure of PDB 3ty0 Chain A Binding Site BS01

Receptor Information
>3ty0 Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIY
DMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYA
KSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTR
EFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGL
LNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHV
QLLQVIKKTETDMSLHPLLQEIYKDLY
Ligand information
Ligand ID082
InChIInChI=1S/C26H20N4O6/c1-26(23(31)27-24(32)35-26)16-7-5-6-15(12-16)14-29-19-8-3-4-9-20(19)30(25(29)33)22-18-11-10-17(34-2)13-21(18)36-28-22/h3-13H,14H2,1-2H3,(H,27,31,32)/t26-/m1/s1
InChIKeyFOYKYLQAKICGEN-AREMUKBSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC1(C(=O)NC(=O)O1)c2cccc(c2)CN3c4ccccc4N(C3=O)c5c6ccc(cc6on5)OC
ACDLabs 12.01O=C1NC(=O)OC1(c2cccc(c2)CN6c3ccccc3N(c5noc4cc(OC)ccc45)C6=O)C
CACTVS 3.370COc1ccc2c(onc2N3C(=O)N(Cc4cccc(c4)[C]5(C)OC(=O)NC5=O)c6ccccc36)c1
CACTVS 3.370COc1ccc2c(onc2N3C(=O)N(Cc4cccc(c4)[C@@]5(C)OC(=O)NC5=O)c6ccccc36)c1
OpenEye OEToolkits 1.7.2C[C@]1(C(=O)NC(=O)O1)c2cccc(c2)CN3c4ccccc4N(C3=O)c5c6ccc(cc6on5)OC
FormulaC26 H20 N4 O6
Name(5R)-5-(3-{[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl]methyl}phenyl)-5-methyl-1,3-oxazolidine-2,4-dione
ChEMBLCHEMBL1947144
DrugBank
ZINCZINC000035880684
PDB chain3ty0 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ty0 Benzimidazolones: a new class of selective peroxisome proliferator-activated receptor gamma (PPAR-gamma) modulators.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H266 G284 C285 R288 A292 I326 M329 L330 I341 S342 M364
Binding residue
(residue number reindexed from 1)		H66 G84 C85 R88 A92 I126 M129 L130 I141 S142 M164
Annotation score1
Binding affinityMOAD: ic50=83.1nM
PDBbind-CN: -logKd/Ki=7.08,IC50=83.1nM
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:3ty0, PDBe:3ty0, PDBj:3ty0
PDBsum3ty0
PubMed22070604
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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