PDB Entry (6vje)
PDB ID: 6vje Resolution: 1.76 Å Exp. Method: X-RAY DIFFRACTION
PMID: 32152075 DOI: 10.1128/AAC.00106-20
Protein
Protein Name: Peptidoglycan D,D-transpeptidase FtsI
Uniprot ID/ACC: G3XD46 (FTSI_PSEAE) Organism: Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1)
Gene Symbol: ftsI Gene ID: 881247
Protein Class: HYDROLASE
Ligand
Ligand Name:   ceftobiprole
Canonical SMILES:   Nc1nc(ns1)C(=N\O)\C(=O)N[C@H]1[C@H]2SCC(\C=C3/CCN([C@@H]4CCNC4)C3=O)=C(N2C1=O)C(O)=O
Standard InChI:   InChI=1S/C20H22N8O6S2/c21-20-24-14(26-36-20)11(25-34)15(29)23-12-17(31)28-13(19(32)33)9(7-35-18(12)28)5-8-2-4-27(16(8)30)10-1-3-22-6-10/h5,10,12,18,22,34H,1-4,6-7H2,(H,23,29)(H,32,33)(H2,21,24,26)/b8-5+,25-11-/t10-,12-,18-/m1/s1
HET Code:   RB6 PubChem:   135536952
DrugBank:   - ChEMBL:   CHEMBL407727
Molecular Formula:   C20H22N8O6S2 Mol. Weight:   534.11035 logP:   -1.4422
HBD:   5 HBA:   12
#Rotatable Bonds:   6 TPSA:   203.44
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Ring Opening SER 294 A 14.74 - Beta-Sultam
Binding Affinity
-