Structure of PDB 6ijr Chain A Binding Site BS02

Receptor Information
>6ijr Chain A (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISSDIDQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSP
FVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEI
TEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQG
FMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGD
RPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIV
TEHVQLLQVIKKTETDMSLHPLLQEIYKDLY
Ligand information
Ligand IDA9C
InChIInChI=1S/C34H45N5O3/c1-34(2,3)20-29(21-35)33(41)37-30-9-6-10-31(30)42-24-27-8-5-7-26(19-27)22-36-32(40)28-13-11-25(12-14-28)23-39-17-15-38(4)16-18-39/h5,7-8,11-14,19-20,30-31H,6,9-10,15-18,22-24H2,1-4H3,(H,36,40)(H,37,41)/t30-,31+/m1/s1
InChIKeyBUZJOXNDWIIWSG-JSOSNVBQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)/C=C(\C#N)/C(=O)N[C@@H]1CCC[C@@H]1OCc2cccc(c2)CNC(=O)c3ccc(cc3)CN4CCN(CC4)C
ACDLabs 12.01C1CN(C)CCN1Cc2ccc(cc2)C(=O)NCc3cc(ccc3)COC4CCCC4NC(=O)\C(=C\C(C)(C)C)C#N
OpenEye OEToolkits 2.0.6CC(C)(C)C=C(C#N)C(=O)NC1CCCC1OCc2cccc(c2)CNC(=O)c3ccc(cc3)CN4CCN(CC4)C
CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(CO[CH]4CCC[CH]4NC(=O)C(=CC(C)(C)C)C#N)c3
CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(CO[C@H]4CCC[C@H]4NC(=O)\C(=C\C(C)(C)C)C#N)c3
FormulaC34 H45 N5 O3
NameN-{[3-({[(1S,2R)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain6ijr 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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PDB6ijr Structural basis for the inhibitory effects of a novel reversible covalent ligand on PPAR gamma phosphorylation.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		H266 F282 C285 R288 S289 Y327 L330 I341 S342 L353 M364
Binding residue
(residue number reindexed from 1)		H70 F86 C89 R92 S93 Y131 L134 I145 S146 L157 M168
Annotation score1
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:6ijr, PDBe:6ijr, PDBj:6ijr
PDBsum6ijr
PubMed31371757
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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