PDB Entry (3adx)
PDB ID: 3adx Resolution: 1.95 Å Exp. Method: X-RAY DIFFRACTION
PMID: 20717101 DOI: 10.1038/emboj.2010.197
Protein
Protein Name: Peroxisome proliferator-activated receptor gamma
Uniprot ID/ACC: P37231 (PPARG_HUMAN) Organism: Homo sapiens (Human)
Gene Symbol: PPARG Gene ID: 5468
Protein Class: TRANSCRIPTION REGULATOR
Ligand
Ligand Name:   3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid
Canonical SMILES:   CCC\C(=C\c1ccc(o1)-c1cccc(c1)C(O)=O)[N+]([O-])=O
Standard InChI:   InChI=1S/C16H15NO5/c1-2-4-13(17(20)21)10-14-7-8-15(22-14)11-5-3-6-12(9-11)16(18)19/h3,5-10H,2,4H2,1H3,(H,18,19)/b13-10-
HET Code:   NRO PubChem:   6006216
DrugBank:   DB08302 ChEMBL:   CHEMBL1234823
Molecular Formula:   C16H15NO5 Mol. Weight:   301.09503 logP:   4.0625
HBD:   1 HBA:   4
#Rotatable Bonds:   6 TPSA:   93.58
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Michael Addition CYS 285 A 66.73 15.77 Vinyl Nitroalkane
Binding Affinity
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