PDB Entry (6lc9)
PDB ID: 6lc9 Resolution: 1.65 Å Exp. Method: X-RAY DIFFRACTION
PMID: 32284381 DOI: 10.1128/AAC.00198-20
Protein
Protein Name: Beta-lactamase
Uniprot ID/ACC: A0A0A0Q7Z8 (A0A0A0Q7Z8_ENTCL) Organism: Enterobacter cloacae
Gene Symbol: CKO00_24250 Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   ceftazidime
Canonical SMILES:   CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(C[n+]3ccccc3)=C(N2C1=O)C(O)=O)c1csc(N)n1)C(O)=O
Standard InChI:   InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p+1/b26-13-/t14-,18-/m1/s1
HET Code:   CAZ PubChem:   6857980
DrugBank:   - ChEMBL:   -
Molecular Formula:   C22H23N6O7S2+ Mol. Weight:   547.10645 logP:   0.0355
HBD:   4 HBA:   10
#Rotatable Bonds:   9 TPSA:   188.39
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 64 A 15.66 - Beta-Lactam
Binding Affinity
-