› 6tn0

X-ray diffraction
1.9Å resolution

Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures

Released:
DOI: 10.2210/pdb6tn0/pdb
Model geometry
Fit model/data
PDB entry 6tn0 coloured by chain, front view.
PDB entry 6tn0 coloured by chain, side view.
PDB entry 6tn0 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Baker LM, Aimon A, Murray JB, Surgenor AE, Matassova N, Roughley SD, Collins PM, Krojer T, von Delft F, Hubbard RE
Commun Chem (2020)

Function and Biology Details

Reaction catalysed: 
ATP + [pyruvate dehydrogenase (acetyl-transferring)] = ADP + [pyruvate dehydrogenase (acetyl-transferring)] phosphate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-172221 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial Chain: AAA
Molecule details ›
Chain: AAA
Length: 394 amino acids
Theoretical weight: 44.65 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q15119 (Residues: 14-407; Coverage: 97%)
  • Best match: Q15119-2 (Residues: 1-343)
Gene names: PDHK2, PDK2
Sequence domains:

Ligands and Environments

4 bound ligands:
Ligand TF3 1 x TF3
Ligand NLZ 1 x NLZ
Ligand DMS 1 x DMS
Ligand CL 1 x CL
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: DIAMOND BEAMLINE I04-1
Spacegroup: P64
Unit cell:
a: 109.051Å b: 109.051Å c: 83.945Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.178 0.176 0.221
Expression system: Escherichia coli BL21(DE3)

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