› 8qn5

X-ray diffraction
1.54Å resolution

M. tuberculosis salicylate synthase MbtI in complex with methyl-AMT (new crystal form)

Released:
DOI: 10.2210/pdb8qn5/pdb
PDB entry 8qn5 coloured by chain, front view.
PDB entry 8qn5 coloured by chain, side view.
PDB entry 8qn5 coloured by chain, top view.
Source organism: Mycobacterium tuberculosis H37Rv
Primary publication:
Structural Study of a New MbtI-Inhibitor Complex: Towards an Optimized Model for Structure-Based Drug Discovery.
Mori M, Villa S, Chiarelli LR, Meneghetti F, Bellinzoni M
OpenAccess logo Pharmaceuticals (Basel) 16 (2023)
PMID: 38004425

Function and Biology Details

Reactions catalysed: 
Isochorismate = salicylate + pyruvate
Chorismate = isochorismate
Chorismate = prephenate
Biochemical function:
Biological process:
Cellular component:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-161436 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Salicylate synthase Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 451 amino acids
Theoretical weight: 48.95 KDa
Source organism: Mycobacterium tuberculosis H37Rv
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P9WFX1 (Residues: 1-450; Coverage: 100%)
Gene names: Rv2386c, mbtI, trpE2
Sequence domains: chorismate binding enzyme

Ligands and Environments

4 bound ligands:
Ligand 0GA 4 x 0GA
Ligand GOL 5 x GOL
Ligand FLC 2 x FLC
Ligand NH4 3 x NH4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SOLEIL BEAMLINE PROXIMA 2
Spacegroup: P21
Unit cell:
a: 95.635Å b: 83.064Å c: 126.258Å
α: 90° β: 111.66° γ: 90°
R-values:
R R work R free
0.184 0.183 0.208
Expression system: Escherichia coli BL21(DE3)

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