PDB Entry (5ty2)
PDB ID: 5ty2 Resolution: 1.7 Å Exp. Method: X-RAY DIFFRACTION
PMID: 30366985 DOI: 10.1074/jbc.RA118.004952
Protein
Protein Name: Penicillin-binding protein 4
Uniprot ID/ACC: A0A0H2WY27 (A0A0H2WY27_STAAC) Organism: Staphylococcus aureus (strain COL)
Gene Symbol: pbp4 Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   Nafcillin
Canonical SMILES:   CCOc1ccc2ccccc2c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O
Standard InChI:   InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1
HET Code:   NFF PubChem:   8982
DrugBank:   DB00607 ChEMBL:   CHEMBL1443
Molecular Formula:   C21H22N2O5S Mol. Weight:   414.12494 logP:   2.4838
HBD:   2 HBA:   5
#Rotatable Bonds:   5 TPSA:   95.94
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 75 A 29.14 - Beta-Lactam
Binding Affinity
-