Structure of PDB 3vn2 Chain A Binding Site BS02

Receptor Information
>3vn2 Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVT
LLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEP
KFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQA
LELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLH
PLLQEIYKDLY
Ligand information
Ligand IDTLS
InChIInChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
InChIKeyRMMXLENWKUUMAY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCc1nc2c(cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)O)c5nc6ccccc6n5C)C
ACDLabs 12.01O=C(O)c1ccccc1c2ccc(cc2)Cn3c4cc(cc(c4nc3CCC)C)c6nc5ccccc5n6C
CACTVS 3.370CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C
FormulaC33 H30 N4 O2
Name4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid;
Telmisartan
ChEMBLCHEMBL1017
DrugBankDB00966
ZINCZINC000001530886
PDB chain3vn2 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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PDB3vn2 Structural basis for telmisartan-mediated partial activation of PPAR gamma
Resolution2.18 Å
Binding residue
(original residue number in PDB)		F282 C285 R288 S289 H323 I326 Y327 L330 I341 F360 F363 M364 H449 Y473
Binding residue
(residue number reindexed from 1)		F66 C69 R72 S73 H107 I110 Y111 L114 I125 F144 F147 M148 H233 Y257
Annotation score1
Binding affinityBindingDB: EC50=1520nM,IC50=12200nM
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:3vn2, PDBe:3vn2, PDBj:3vn2
PDBsum3vn2
PubMed22357520
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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