PDB Entry (3dla) |
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PDB ID: 3dla | Resolution: 2.35 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 19270703 | DOI: 10.1038/nsmb.1567 | |
Protein |
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Protein Name: Glutamine-dependent NAD(+) synthetase | |
Uniprot ID/ACC: P9WJJ3 (NADE_MYCTU) | Organism: Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) |
Gene Symbol: nadE | Gene ID: 45426428 |
Protein Class: LIGASE |
Ligand |
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Ligand Name: 6-diazo-5-oxo-l-norleucine | ||
Canonical SMILES: N[C@@H](CCC(=O)C=[N+]=[N-])C(O)=O | ||
Standard InChI: InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5H,1-2,7H2,(H,11,12)/t5-/m0/s1 | ||
HET Code: ONL | PubChem: 9087 | |
DrugBank: - | ChEMBL: CHEMBL97485 | |
Molecular Formula: C6H9N3O3 | Mol. Weight: 171.06439 | logP: -0.9518 |
HBD: 2 | HBA: 3 | |
#Rotatable Bonds: 5 | TPSA: 116.79 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Nucleophilic Aliphatic Subsititution | CYS 176 | A | 12.95 | - | Diazomethyl Carbonyl |
Binding Affinity |
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