PDB Entry (3pbo)
PDB ID: 3pbo Resolution: 1.74 Å Exp. Method: X-RAY DIFFRACTION
PMID: 21135211 DOI: 10.1073/pnas.1013092107
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:   ceftazidime
Canonical SMILES:   CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(C[n+]3ccccc3)=C(N2C1=O)C(O)=O)c1csc(N)n1)C(O)=O
Standard InChI:   InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p+1/b26-13-/t14-,18-/m1/s1
HET Code:   CAZ PubChem:   6857980
DrugBank:   - ChEMBL:   -
Molecular Formula:   C22H23N6O7S2+ Mol. Weight:   547.10645 logP:   0.0355
HBD:   4 HBA:   10
#Rotatable Bonds:   9 TPSA:   188.39
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 294 A 16.24 - Beta-Lactam
Binding Affinity
-