PDB Entry (6un1)
PDB ID: 6un1 Resolution: 2.26 Å Exp. Method: X-RAY DIFFRACTION
PMID: 31685462 DOI: 10.1128/AAC.01473-19
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:   temocillin
Canonical SMILES:   CO[C@]1(NC(=O)C(C(O)=O)C2=CSC=C2)[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O
Standard InChI:   InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1
HET Code:   TJ7 PubChem:   171758
DrugBank:   DB12343 ChEMBL:   CHEMBL1276310
Molecular Formula:   C16H18N2O7S2 Mol. Weight:   414.05554 logP:   0.5221
HBD:   3 HBA:   7
#Rotatable Bonds:   6 TPSA:   133.24
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 294 A 16.75 - Beta-Lactam
Binding Affinity
-