PDB Entry (6p54)
PDB ID: 6p54 Resolution: 1.83 Å Exp. Method: X-RAY DIFFRACTION
PMID: 31362987 DOI: 10.1074/jbc.RA119.009942
Protein
Protein Name: Probable peptidoglycan D,D-transpeptidase PenA
Uniprot ID/ACC: P08149 (PBP2_NEIGO) Organism: Neisseria gonorrhoeae
Gene Symbol: penA Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   Ceftriaxone
Canonical SMILES:   Nc1nc(cs1)/C(=N/OC)C(=O)N[C@H](C2=O)[C@H](N23)SCC(=C3C([O-])=O)CSc4nc(=O)c(=O)[n-]n4C
Standard InChI:   InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H5,19,20,21,23,27,29,31,32)/p-2/b24-8-/t9-,15-/m1/s1
HET Code:   NZV PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C18H16N8O7S3-2 Mol. Weight:   552.0315 logP:   -3.3169
HBD:   2 HBA:   15
#Rotatable Bonds:   8 TPSA:   216.1
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 310 A 14.32 - Beta-Lactam
Binding Affinity
-