PDB Entry (3adx) |
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PDB ID: 3adx | Resolution: 1.95 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 20717101 | DOI: 10.1038/emboj.2010.197 | |
Protein |
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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 |
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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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