PDB Entry (3pbq)
PDB ID: 3pbq Resolution: 1.7 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:   Imipenem
Canonical SMILES:   C[C@@H](O)[C@@H]1[C@H]2CC(SCCNC=N)=C(N2C1=O)C(O)=O
Standard InChI:   InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1
HET Code:   IM2 PubChem:   104838
DrugBank:   DB01598 ChEMBL:   CHEMBL148
Molecular Formula:   C12H17N3O4S Mol. Weight:   299.09396 logP:   -0.17603
HBD:   4 HBA:   5
#Rotatable Bonds:   7 TPSA:   113.72
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 294 A 21.3 - Beta-Lactam
Binding Affinity
-