PDB Entry (5dzp) |
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PDB ID: 5dzp | Resolution: 2.19 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 27820797 | DOI: 10.1038/nchembio.2237 | |
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: Carbapenem T206 | ||
Canonical SMILES: CCCOC(=O)CSC1=C(N2[C@@H]([C@@H]([C@@H](C)O)C2=O)[C@H]1C)C(O)=O | ||
Standard InChI: InChI=1S/C15H21NO6S/c1-4-5-22-9(18)6-23-13-7(2)11-10(8(3)17)14(19)16(11)12(13)15(20)21/h7-8,10-11,17H,4-6H2,1-3H3,(H,20,21)/t7-,8-,10-,11-/m1/s1 | ||
HET Code: 6B7 | PubChem: 122174203 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C15H21NO6S | Mol. Weight: 343.10895 | logP: 0.8265 |
HBD: 2 | HBA: 6 | |
#Rotatable Bonds: 7 | TPSA: 104.14 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Beta-Lactam Addition | CYS 354 | A | 18.63 | 11.79 | Beta-Lactam |
Binding Affinity |
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