PDB Entry (2y2i) |
||
| ||
PDB ID: 2y2i | Resolution: 1.78 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 21732689 | DOI: 10.1021/CB2001846 | |
Protein |
|
Protein Name: DD-transpeptidase | |
Uniprot ID/ACC: Q7CRA4 (Q7CRA4_STRR6) | Organism: Streptococcus pneumoniae (strain ATCC BAA-255 / R6) |
Gene Symbol: pbp1b | Gene ID: - |
Protein Class: TRANSFERASE |
Ligand |
||
Ligand Name: DIHYDROXY-[[(2-NITROPHENYL)CARBONYLAMINO]METHYL]BORON | ||
Canonical SMILES: OB(O)CNC(=O)c1ccccc1[N+]([O-])=O | ||
Standard InChI: InChI=1S/C8H9BN2O5/c12-8(10-5-9(13)14)6-3-1-2-4-7(6)11(15)16/h1-4,13-14H,5H2,(H,10,12) | ||
HET Code: ZA3 | PubChem: 66561495 | |
DrugBank: - | ChEMBL: CHEMBL2035292 | |
Molecular Formula: C8H9BN2O5 | Mol. Weight: 224.06046 | logP: -0.6634 |
HBD: 3 | HBA: 5 | |
#Rotatable Bonds: 4 | TPSA: 112.7 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Borylation | SER 460 | A | 10.98 | - | Boronic Acid |
Binding Affinity |
|
Database Name | Value |
PDBBind | IC50 : 26000 nM |