PDB Entry (6p97)
PDB ID: 6p97 Resolution: 1.8 Å Exp. Method: X-RAY DIFFRACTION
PMID: 31358584 DOI: 10.1128/AAC.01202-19
Protein
Protein Name: Beta-lactamase
Uniprot ID/ACC: Q6XEC0 (Q6XEC0_KLEPN) Organism: Klebsiella pneumoniae
Gene Symbol: bla Gene ID: -
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 70 A 12.84 - Beta-Lactam
Binding Affinity
-