Structure of PDB 2vsr Chain A Binding Site BS01

Receptor Information
>2vsr Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLL
KYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKF
EFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALE
LQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPL
LQEIYKD
Ligand information
Ligand ID9HO
InChIInChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1
InChIKeyNPDSHTNEKLQQIJ-UINYOVNOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC\C=C/C=C/[C@H](CCCCCCCC(=O)O)O
CACTVS 3.341CCCCCC=CC=C[CH](O)CCCCCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCCC=CC=CC(CCCCCCCC(=O)O)O
CACTVS 3.341CCCCC\C=C/C=C/[C@@H](O)CCCCCCCC(O)=O
ACDLabs 10.04O=C(O)CCCCCCCC(O)\C=C\C=C/CCCCC
FormulaC18 H32 O3
Name(9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid
ChEMBLCHEMBL1230670
DrugBankDB07302
ZINCZINC000004655401
PDB chain2vsr Chain A Residue 1477 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2vsr Structural Basis for the Activation of Pparg by Oxidised Fatty Acids
Resolution2.05 Å
Binding residue
(original residue number in PDB)		C285 R288 S289 H323 L330 V339 L353 F363 M364 H449 Y473
Binding residue
(residue number reindexed from 1)		C67 R70 S71 H105 L112 V121 L135 F145 M146 H231 Y255
Annotation score1
Binding affinityBindingDB: Kd=2000nM
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:2vsr, PDBe:2vsr, PDBj:2vsr
PDBsum2vsr
PubMed19172745
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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