PDB Entry (6kby)
PDB ID: 6kby Resolution: 1.1 Å Exp. Method: X-RAY DIFFRACTION
PMID: 31451494 DOI: 10.1128/AAC.01411-19
Protein
Protein Name: Beta-lactamase
Uniprot ID/ACC: Q9XB24 (Q9XB24_KLEPN) Organism: Klebsiella pneumoniae
Gene Symbol: blaACC1 Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   ADENOSINE MONOPHOSPHATE
Canonical SMILES:   Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Standard InChI:   InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
HET Code:   AMP PubChem:   6083
DrugBank:   DB00131 ChEMBL:   CHEMBL752
Molecular Formula:   C10H14N5O7P Mol. Weight:   347.06308 logP:   -1.863
HBD:   5 HBA:   10
#Rotatable Bonds:   4 TPSA:   186.07
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Phosphorylation SER 64 A 16.07 - Phosphate
Binding Affinity
-