PDB Entry (5lb1) |
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PDB ID: 5lb1 | Resolution: 1.55 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 28075068 | DOI: 10.1111/febs.14010 | |
Protein |
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Protein Name: L,D-transpeptidase 2 | |
Uniprot ID/ACC: I6Y9J2 (LDT2_MYCTU) | Organism: Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) |
Gene Symbol: ldtB | Gene ID: 888160 |
Protein Class: TRANSFERASE |
Ligand |
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Ligand Name: 5-MERCAPTO-2-NITRO-BENZOIC ACID | ||
Canonical SMILES: OC(=O)c1cc(S)ccc1[N+]([O-])=O | ||
Standard InChI: InChI=1S/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10) | ||
HET Code: MNB | PubChem: 123648 | |
DrugBank: DB02763 | ChEMBL: CHEMBL1234388 | |
Molecular Formula: C7H5NO4S | Mol. Weight: 198.99393 | logP: 1.5817 |
HBD: 2 | HBA: 4 | |
#Rotatable Bonds: 2 | TPSA: 80.44 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Disulfide Formation | CYS 354 | A | 24.66 | 99.99 | Thiol |
Binding Affinity |
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