› 4acf

X-ray diffraction
2Å resolution

CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS GLUTAMINE SYNTHETASE IN COMPLEX WITH IMIDAZOPYRIDINE INHIBITOR ((4-(6-BROMO-3-(BUTYLAMINO)IMIDAZO(1,2-A)PYRIDIN-2-YL)PHENOXY) ACETIC ACID) AND L-METHIONINE-S-SULFOXIMINE PHOSPHATE.

Released:
DOI: 10.2210/pdb4acf/pdb
PDB entry 4acf coloured by chain, front view.
PDB entry 4acf coloured by chain, side view.
PDB entry 4acf coloured by chain, top view.
Source organism: Mycobacterium tuberculosis H37Rv
Primary publication:
Synthesis, Biological Evaluation and X-Ray Crystallographic Studies of Imidazo(1,2-A)Pyridine-Based Mycobacterium Tuberculosis Glutamine Synthetase Inhibitors
Nordqvist A, Nilsson MT, Lagerlund O, Muthas D, Gising J, Yahiaoui S, Odell LR, Srinivasa BR, Larhed M, Mowbray SL, Karlen A
Medchemcomm 3 620- (2012)

Function and Biology Details

Reaction catalysed: 
ATP + L-glutamate + NH(3) = ADP + phosphate + L-glutamine
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dodecamer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-161830 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Glutamine synthetase Chains: A, B, C, D, E, F
Molecule details ›
Chains: A, B, C, D, E, F
Length: 486 amino acids
Theoretical weight: 54.58 KDa
Source organism: Mycobacterium tuberculosis H37Rv
Expression system: Escherichia coli
UniProt:
  • Canonical: P9WN39 (Residues: 2-478; Coverage: 100%)
Gene names: MTCY190.31, MTCY427.01, Rv2220, glnA, glnA1
Sequence domains:
Structure domains:

Ligands and Environments

5 bound ligands:
Ligand 46B 6 x 46B
Ligand MG 24 x MG
Ligand P3S 6 x P3S
Ligand PO4 6 x PO4
Ligand CL 6 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-1
Spacegroup: C2221
Unit cell:
a: 132.59Å b: 227.39Å c: 202.35Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.167 0.165 0.198
Expression system: Escherichia coli

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