PDB Entry (6oia) |
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PDB ID: 6oia | Resolution: 1.78 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 31251613 | DOI: 10.1021/jacs.9b03254 | |
Protein |
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Protein Name: Ornithine aminotransferase, mitochondrial | |
Uniprot ID/ACC: P04181 (OAT_HUMAN) | Organism: Homo sapiens (Human) |
Gene Symbol: OAT | Gene ID: 4942 |
Protein Class: TRANSFERASE |
Ligand |
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Ligand Name: (1S,3S)-3-amino-4-(perfluoropropan-2-ylidene)cyclopentane-1-carboxylic acid | ||
Canonical SMILES: N[C@H]1C[C@H](CC1=C(C(F)(F)F)C(F)(F)F)C(O)=O | ||
Standard InChI: InChI=1S/C9H9F6NO2/c10-8(11,12)6(9(13,14)15)4-1-3(7(17)18)2-5(4)16/h3,5H,1-2,16H2,(H,17,18)/t3-,5-/m0/s1 | ||
HET Code: MQ4 | PubChem: 16094601 | |
DrugBank: - | ChEMBL: CHEMBL220453 | |
Molecular Formula: C9H9F6NO2 | Mol. Weight: 277.05374 | logP: 2.2295 |
HBD: 2 | HBA: 2 | |
#Rotatable Bonds: 1 | TPSA: 63.32 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Composite Reaction | LYS 292 | C | 76.57 | 6.02 | Alkyl Halide |
Binding Affinity |
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