› 3rv8

X-ray diffraction
2.29Å resolution

Structure of a M. tuberculosis Salicylate Synthase, MbtI, in Complex with an Inhibitor with Cyclopropyl R-Group

Released:
DOI: 10.2210/pdb3rv8/pdb
PDB entry 3rv8 coloured by chain, front view.
PDB entry 3rv8 coloured by chain, side view.
PDB entry 3rv8 coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Implications of binding mode and active site flexibility for inhibitor potency against the salicylate synthase from Mycobacterium tuberculosis.
Chi G, Manos-Turvey A, O'Connor PD, Johnston JM, Evans GL, Baker EN, Payne RJ, Lott JS, Bulloch EM
Biochemistry 51 4868-79 (2012)
PMID: 22607697

Function and Biology Details

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

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: 450 amino acids
Theoretical weight: 48.81 KDa
Source organism: Mycobacterium tuberculosis
Expression system: Escherichia coli
UniProt:
  • Canonical: P9WFX1 (Residues: 1-450; Coverage: 100%)
Gene names: Rv2386c, mbtI, trpE2
Sequence domains: chorismate binding enzyme
Structure domains: Anthranilate synthase

Ligands and Environments

2 bound ligands:
Ligand RVC 4 x RVC
Ligand VCE 1 x VCE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007
Spacegroup: P21
Unit cell:
a: 87.152Å b: 115.939Å c: 95.852Å
α: 90° β: 91.44° γ: 90°
R-values:
R R work R free
0.201 0.199 0.231
Expression system: Escherichia coli

Quick links

Citations

7 review citations

Breaking a pathogen's iron will: Inhibiting siderophore production as an antimicrobial strategy.
Lamb AL. (2015)
6 more

1 mention without citation

Shedding X-ray Light on the Role of Magnesium in the Activity of Mycobacterium tuberculosis Salicylate Synthase (MbtI) for Drug Design.
Mori et al. (2020)