PDB Entry (3ocl)
PDB ID: 3ocl Resolution: 2.3 Å Exp. Method: X-RAY DIFFRACTION
PMID: 20974151 DOI: 10.1016/j.jmb.2010.10.024
Protein
Protein Name: Peptidoglycan D,D-transpeptidase FtsI
Uniprot ID/ACC: Q51504 (Q51504_PSEAI) Organism: Pseudomonas aeruginosa
Gene Symbol: pbpB Gene ID: 881247
Protein Class: TRANSFERASE
Ligand
Ligand Name:   carbenicillin
Canonical SMILES:   CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(O)=O)c3ccccc3)C(=O)N2[C@H]1C(O)=O
Standard InChI:   InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9-,10-,11+,14-/m1/s1
HET Code:   CB9 PubChem:   7059500
DrugBank:   - ChEMBL:   -
Molecular Formula:   C17H18N2O6S Mol. Weight:   378.08856 logP:   0.4865
HBD:   3 HBA:   5
#Rotatable Bonds:   5 TPSA:   124.01
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 294 A 15.78 - Beta-Lactam
Binding Affinity
-