PDB Entry (6q9n)
PDB ID: 6q9n Resolution: 2.5 Å Exp. Method: X-RAY DIFFRACTION
PMID: 30858202 DOI: 10.1128/AAC.02637-18
Protein
Protein Name: Penicillin binding protein 2 prime
Uniprot ID/ACC: A0A0H3JPA5 (A0A0H3JPA5_STAAM) Organism: Staphylococcus aureus (strain Mu50 / ATCC 700699)
Gene Symbol: mecA Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   piperacillin
Canonical SMILES:   CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c2ccccc2)C(=O)C1=O
Standard InChI:   InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1
HET Code:   JPP PubChem:   43672
DrugBank:   DB00319 ChEMBL:   CHEMBL702
Molecular Formula:   C23H27N5O7S Mol. Weight:   517.16315 logP:   -0.2403
HBD:   3 HBA:   7
#Rotatable Bonds:   6 TPSA:   156.43
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 403 A 15.06 - Beta-Lactam
Binding Affinity
-