PDB Entry (6rrm)
PDB ID: 6rrm Resolution: 1.64 Å Exp. Method: X-RAY DIFFRACTION
PMID: 31380528 DOI: 10.1039/c9cc04145a
Protein
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
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
-