PDB Entry (5lb1)
PDB ID: 5lb1 Resolution: 1.55 Å Exp. Method: X-RAY DIFFRACTION
PMID: 28075068 DOI: 10.1111/febs.14010
Protein
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
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
-