Structure of PDB 4hee Chain X Binding Site BS02

Receptor Information
>4hee Chain X (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADLRALAKHLYDSYIKSFPLTKAKARAILTGKKSPFVIYDMNSLMMGEDK
EVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEI
IYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFN
ALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNH
PESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKD
L
Ligand information
Ligand ID14R
InChIInChI=1S/C31H27N7O/c1-2-28-32-26-16-17-37(19-20-8-4-3-5-9-20)31(39)29(26)38(28)27-15-13-22-18-21(12-14-24(22)27)23-10-6-7-11-25(23)30-33-35-36-34-30/h3-12,14,16-18,27H,2,13,15,19H2,1H3,(H,33,34,35,36)/t27-/m0/s1
InChIKeyQAYQVTMHUMLSNG-MHZLTWQESA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCc1nc2C=CN(Cc3ccccc3)C(=O)c2n1[C@H]4CCc5cc(ccc45)c6ccccc6c7[nH]nnn7
CACTVS 3.370CCc1nc2C=CN(Cc3ccccc3)C(=O)c2n1[CH]4CCc5cc(ccc45)c6ccccc6c7[nH]nnn7
ACDLabs 12.01O=C1N(C=Cc2nc(n(c12)C6c5ccc(c3ccccc3c4nnnn4)cc5CC6)CC)Cc7ccccc7
OpenEye OEToolkits 1.7.6CCc1nc2c(n1C3CCc4c3ccc(c4)c5ccccc5c6[nH]nnn6)C(=O)N(C=C2)Cc7ccccc7
OpenEye OEToolkits 1.7.6CCc1nc2c(n1[C@H]3CCc4c3ccc(c4)c5ccccc5c6[nH]nnn6)C(=O)N(C=C2)Cc7ccccc7
FormulaC31 H27 N7 O
Name5-benzyl-2-ethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3,5-dihydro-4H-imidazo[4,5-c]pyridin-4-one
ChEMBLCHEMBL2322437
DrugBank
ZINCZINC000095580780
PDB chain4hee Chain X Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hee Design, synthesis, and evaluation of imidazo[4,5-c]pyridin-4-one derivatives with dual activity at angiotensin II type 1 receptor and peroxisome proliferator-activated receptor-gamma
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G284 C285 R288 I326 Y327 V339 L340 I341 S342 K367 H449
Binding residue
(residue number reindexed from 1)		G59 C60 R63 I101 Y102 V114 L115 I116 S117 K142 H224
Annotation score1
Binding affinityBindingDB: EC50=292nM
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:4hee, PDBe:4hee, PDBj:4hee
PDBsum4hee
PubMed23265881
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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