PDB Entry (6r42)
PDB ID: 6r42 Resolution: 1.72 Å Exp. Method: X-RAY DIFFRACTION
PMID: 31301409 DOI: 10.1016/j.jmb.2019.07.010
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:   piperacillin
Canonical SMILES:   CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c2ccccc2)C(=O)C1=O
Standard InChI:   InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1
HET Code:   JPP PubChem:   43672
DrugBank:   DB00319 ChEMBL:   CHEMBL702
Molecular Formula:   C23H27N5O7S Mol. Weight:   517.16315 logP:   -0.2403
HBD:   3 HBA:   7
#Rotatable Bonds:   6 TPSA:   156.43
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 294 A 12.23 - Beta-Lactam
Binding Affinity
-