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 |
||
- |