PDB Entry (5tnr)
PDB ID: 5tnr Resolution: 1.8 Å Exp. Method: X-RAY DIFFRACTION
PMID: 28392259 DOI: 10.1016/j.str.2017.03.002
Protein
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
Ligand Name:   16,17-epoxy-4Z,7Z,10Z,13Z,19Z-docosapentaenoic acid
Canonical SMILES:   CC\C=C/C[C@H]1O[C@@H]1C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
Standard InChI:   InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-3-,15-12-/t20-,21-/m1/s1
HET Code:   7EZ PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C22H32O3 Mol. Weight:   344.23514 logP:   5.7601
HBD:   1 HBA:   2
#Rotatable Bonds:   14 TPSA:   49.83
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Epoxide Opening ASP 129 C 18.53 8.11 Epoxide
Binding Affinity
-