PDB Entry (5azp) |
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PDB ID: 5azp | Resolution: 1.69 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 26914226 | DOI: 10.1002/prot.25022 | |
Protein |
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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 |
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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 |
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