› 3ihk

X-ray diffraction
3Å resolution

Crystal Structure of thiamin pyrophosphokinase from S.mutans, Northeast Structural Genomics Consortium Target SmR83

Released:
DOI: 10.2210/pdb3ihk/pdb
PDB entry 3ihk coloured by chain, front view.
PDB entry 3ihk coloured by chain, side view.
PDB entry 3ihk coloured by chain, top view.
Source organism: Streptococcus mutans
Entry authors: Kuzin A, Abashidze M, Seetharaman J, Vorobiev S, Mao M, Xiao R, Ciccosanti C, Maglaqui M, Foote EL, Zhao L, Everett JK, Nair R, Acton TB, Rost B, Montelione GT, Hunt JF, Tong L, Northeast Structural Genomics Consortium (NESG)

Function and Biology Details

Reaction catalysed: 
ATP + thiamine = AMP + thiamine diphosphate
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-184246 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
thiamine diphosphokinase Chains: A, B, C
Molecule details ›
Chains: A, B, C
Length: 218 amino acids
Theoretical weight: 25.09 KDa
Source organism: Streptococcus mutans
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q8DVV9 (Residues: 1-210; Coverage: 100%)
Gene name: SMU_353
Sequence domains:
Structure domains: Thiamin pyrophosphokinase, catalytic domain

Ligands and Environments

3 bound ligands:
Ligand TPP 3 x TPP
Ligand MG 6 x MG
Ligand PO4 16 x PO4
1 modified residue:
Ligand MSE 18 x MSE

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X4A
Spacegroup: P3221
Unit cell:
a: 105.157Å b: 105.157Å c: 121.383Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.203 0.203 0.243
Expression system: Escherichia coli BL21(DE3)

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