Structure of PDB 7awd Chain A Binding Site BS01

Receptor Information
>7awd Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIY
DMNSLMMGEDKIKFPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIP
GFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLK
SLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVK
PIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQ
VIKKTETDMSLHPLLQEIYKDL
Ligand information
Ligand IDNQD
InChIInChI=1S/C27H38O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9,12-13,17-18,28H,6-8,10-11,14-16H2,1-5H3,(H,29,30)/b19-9+,20-12+,21-13-/t27-/m1/s1
InChIKeyQOFWRHWADNWKSU-HGPKLCRWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C\C(CC\C=C(\C)C(O)=O)=C/CC\C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1
ACDLabs 12.01C(C\C(=C\CCC2(C)CCc1cc(cc(c1O2)C)O)C)[C@H]=C(C)CC\C=C(/C(=O)O)C
OpenEye OEToolkits 2.0.7Cc1cc(cc2c1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\C(=O)O)O
CACTVS 3.385CC(CCC=C(C)C(O)=O)=CCCC(C)=CCC[C]1(C)CCc2cc(O)cc(C)c2O1
OpenEye OEToolkits 2.0.7Cc1cc(cc2c1OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C(=O)O)O
FormulaC27 H38 O4
Name(2Z,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid;
garcinoic acid
ChEMBL
DrugBank
ZINCZINC000238752930
PDB chain7awd Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7awd Endogenous vitamin E metabolites mediate allosteric PPAR gamma activation with unprecedented co-regulatory interactions.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		P227 L228 Q286 R288 S289 E295 I326 M329 F363 H449 Y473
Binding residue
(residue number reindexed from 1)		P27 L28 Q82 R84 S85 E91 I122 M125 F159 H245 Y269
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:7awd, PDBe:7awd, PDBj:7awd
PDBsum7awd
PubMed33989565
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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