Structure of PDB 2om9 Chain B Binding Site BS03

Receptor Information
>2om9 Chain B (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTKSPFVIYDMNSLMMGEDK
IKFKHITPKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVT
LLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEP
KFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQA
LELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLH
PLLQEIYKDL
Ligand information
Ligand IDAJA
InChIInChI=1S/C25H36O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10,14-15,18-19,26H,6-9,11-13H2,1-5H3,(H,27,28)/t18-,19-/m1/s1
InChIKeyYCHYFHOSGQABSW-RTBURBONSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCC(C)(C)c1cc(c2c(c1)OC([C@H]3[C@H]2CC(=CC3)C(=O)O)(C)C)O
ACDLabs 10.04O=C(O)C3=CCC1C(c2c(OC1(C)C)cc(cc2O)C(C)(C)CCCCCC)C3
OpenEye OEToolkits 1.5.0CCCCCCC(C)(C)c1cc(c2c(c1)OC(C3C2CC(=CC3)C(=O)O)(C)C)O
CACTVS 3.341CCCCCCC(C)(C)c1cc(O)c2[CH]3CC(=CC[CH]3C(C)(C)Oc2c1)C(O)=O
CACTVS 3.341CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(=CC[C@H]3C(C)(C)Oc2c1)C(O)=O
FormulaC25 H36 O4
Name(6AR,10AR)-3-(1,1-DIMETHYLHEPTYL)-1-HYDROXY-6,6-DIMETHYL-6A,7,10,10A-TETRAHYDRO-6H-BENZO[C]CHROMENE-9-CARBOXYLIC ACID;
AJULEMIC ACID;
CT-3;
IP-751;
1',1'-DIMETHYLHEPTYL-DELTA8-TETRAHYDROCANNABINOL-11-OIC ACID
ChEMBLCHEMBL456341
DrugBankDB12193
ZINCZINC000001905712
PDB chain2om9 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2om9 Ajulemic Acid, a Synthetic Nonpsychoactive Cannabinoid Acid, Bound to the Ligand Binding Domain of the Human Peroxisome Proliferator-activated Receptor gamma
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F264 C285 I341 S342 M348
Binding residue
(residue number reindexed from 1)		F53 C69 I125 S126 M132
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:2om9, PDBe:2om9, PDBj:2om9
PDBsum2om9
PubMed17462987
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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