PDB Entry (2y2h) |
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PDB ID: 2y2h | Resolution: 1.96 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 21732689 | DOI: 10.1021/CB2001846 | |
Protein |
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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 |
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Ligand Name: 2-CHLOROBENZAMIDOMETHYLBORONIC ACID | ||
Canonical SMILES: OB(O)CNC(=O)c1c(Cl)cccc1 | ||
Standard InChI: InChI=1S/C8H9BClNO3/c10-7-4-2-1-3-6(7)8(12)11-5-9(13)14/h1-4,13-14H,5H2,(H,11,12) | ||
HET Code: ZA2 | PubChem: 70683815 | |
DrugBank: - | ChEMBL: CHEMBL2035289 | |
Molecular Formula: C8H9BClNO3 | Mol. Weight: 213.0364 | logP: 0.0818 |
HBD: 3 | HBA: 3 | |
#Rotatable Bonds: 3 | TPSA: 69.56 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Borylation | SER 460 | A | 10.34 | - | Boronic Acid |
Binding Affinity |
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Database Name | Value |
PDBBind | IC50 : 27000 nM |