Structure of PDB 6ijs Chain A Binding Site BS02

Receptor Information
>6ijs Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMN
SLMMGEDKIKKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQ
VTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFM
EPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLL
QALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMS
LHPLLQEIYKDLY
Ligand information
Ligand IDA9F
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+/m0/s1
InChIKeyBUZJOXNDWIIWSG-IOWSJCHKSA-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
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
OpenEye OEToolkits 2.0.6CC(C)(C)C=C(C#N)C(=O)NC1CCCC1OCc2cccc(c2)CNC(=O)c3ccc(cc3)CN4CCN(CC4)C
ACDLabs 12.01C1CN(C)CCN1Cc2ccc(cc2)C(=O)NCc3cc(ccc3)COC4C(CCC4)NC(=O)\C(=C\C(C)(C)C)C#N
CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(CO[CH]4CCC[CH]4NC(=O)C(=CC(C)(C)C)C#N)c3
FormulaC34 H45 N5 O3
NameN-{[3-({[(1R,2S)-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 chain6ijs 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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PDB6ijs Structural basis for the inhibitory effects of a novel reversible covalent ligand on PPAR gamma phosphorylation.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		I281 F282 C285 R288 S289 I326 Y327 M329 L330 F360 F363 M364 H449
Binding residue
(residue number reindexed from 1)		I67 F68 C71 R74 S75 I112 Y113 M115 L116 F146 F149 M150 H235
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:6ijs, PDBe:6ijs, PDBj:6ijs
PDBsum6ijs
PubMed31371757
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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