PDB Entry (5azp)
PDB ID: 5azp Resolution: 1.69 Å Exp. Method: X-RAY DIFFRACTION
PMID: 26914226 DOI: 10.1002/prot.25022
Protein
Protein Name: Multidrug efflux outer membrane protein OprN
Uniprot ID/ACC: Q9I0Y7 (Q9I0Y7_PSEAE) Organism: Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1)
Gene Symbol: oprN Gene ID: 882885
Protein Class: TRANSPORTER
Ligand
Ligand Name:   2,3-Dihexanoyl-sn-glycerol
Canonical SMILES:   CCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC
Standard InChI:   InChI=1S/C15H28O5/c1-3-5-7-9-14(17)19-12-13(11-16)20-15(18)10-8-6-4-2/h13,16H,3-12H2,1-2H3/t13-/m1/s1
HET Code:   3PK PubChem:   86289229
DrugBank:   - ChEMBL:   -
Molecular Formula:   C15H28O5 Mol. Weight:   288.19366 logP:   2.5943
HBD:   1 HBA:   5
#Rotatable Bonds:   12 TPSA:   72.83
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Nucleophilic Aliphatic Subsititution CYS 1 A 100.07 - Hemiacetal
Binding Affinity
-