PDB Entry (5tnj) |
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PDB ID: 5tnj | Resolution: 1.65 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 28392259 | DOI: 10.1016/j.str.2017.03.002 | |
Protein |
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Protein Name: Putative hydrolase | |
Uniprot ID/ACC: A0A0H2ZD27 (A0A0H2ZD27_PSEAB) | Organism: Pseudomonas aeruginosa (strain UCBPP-PA14) |
Gene Symbol: PA14_26090 | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: 4-Vinyl-1-cyclohexene 1,2-epoxide | ||
Canonical SMILES: C=C[C@@H](C1)CC[C@H](O2)[C@H]12 | ||
Standard InChI: InChI=1S/C8H12O/c1-2-6-3-4-7-8(5-6)9-7/h2,6-8H,1,3-5H2/t6-,7+,8+/m1/s1 | ||
HET Code: AVH | PubChem: 124584073 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C8H12O | Mol. Weight: 124.08881 | logP: 1.7399 |
HBD: 0 | HBA: 1 | |
#Rotatable Bonds: 1 | TPSA: 12.53 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Epoxide Opening | ASP 129 | A | 18.85 | 9.47 | Epoxide |
Binding Affinity |
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