› 7bhs

X-ray diffraction
1.05Å resolution

Crystal structure of MAT2a with quinazoline fragment 2 bound in the allosteric site

Released:
DOI: 10.2210/pdb7bhs/pdb
PDB entry 7bhs coloured by chain, front view.
PDB entry 7bhs coloured by chain, side view.
PDB entry 7bhs coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
De Fusco C, Schimpl M, Börjesson U, Cheung T, Collie I, Evans L, Narasimhan P, Stubbs C, Vazquez-Chantada M, Wagner DJ, Grondine M, Sanders MG, Tentarelli S, Underwood E, Argyrou A, Smith JM, Lynch JT, Chiarparin E, Robb G, Bagal SK, Scott JS
J Med Chem 64 6814-6826 (2021)
PMID: 33900758

Function and Biology Details

Reaction catalysed: 
ATP + L-methionine + H(2)O = phosphate + diphosphate + S-adenosyl-L-methionine
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-151916 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
S-adenosylmethionine synthase isoform type-2 Chain: A
Molecule details ›
Chain: A
Length: 397 amino acids
Theoretical weight: 43.94 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P31153 (Residues: 1-395; Coverage: 100%)
Gene names: AMS2, MAT2A, MATA2
Sequence domains:

Ligands and Environments

2 bound ligands:
Ligand TNZ 1 x TNZ
Ligand SAM 1 x SAM
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04
Spacegroup: I222
Unit cell:
a: 67.923Å b: 94.019Å c: 117.085Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.17 0.17 0.185
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

4 review citations

Targeting allosteric regulation of cancer metabolism.
Kremer et al. (2022)
3 more