PDB Entry (6rrm) |
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PDB ID: 6rrm | Resolution: 1.64 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 31380528 | DOI: 10.1039/c9cc04145a | |
Protein |
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Protein Name: L,D-transpeptidase 2 | |
Uniprot ID/ACC: O53223 (LDT2_MYCTO) | Organism: Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh) |
Gene Symbol: ldtB | Gene ID: - |
Protein Class: TRANSFERASE |
Ligand |
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Ligand Name: Ebselen | ||
Canonical SMILES: c1cccc(c12)[se]n(c2=O)-c3ccccc3 | ||
Standard InChI: InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H | ||
HET Code: 9JT | PubChem: 3194 | |
DrugBank: DB12610 | ChEMBL: CHEMBL51085 | |
Molecular Formula: C13H9NOSe | Mol. Weight: 274.98492 | logP: 2.0477 |
HBD: 0 | HBA: 2 | |
#Rotatable Bonds: 1 | TPSA: 22.0 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Ring Opening | CYS 354 | B | 26.53 | 12.26 | Isoselenazolinone |
Binding Affinity |
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