› 6tmp

X-ray diffraction
2.08Å resolution

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

Released:
DOI: 10.2210/pdb6tmp/pdb
PDB entry 6tmp coloured by chain, front view.
PDB entry 6tmp coloured by chain, side view.
PDB entry 6tmp 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%)
Gene names: PDHK2, PDK2
Sequence domains:

Ligands and Environments

3 bound ligands:
Ligand MG 1 x MG
Ligand NN8 1 x NN8
Ligand TF3 1 x TF3
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04-1
Spacegroup: P64
Unit cell:
a: 109.292Å b: 109.292Å c: 83.654Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.175 0.172 0.24
Expression system: Escherichia coli BL21(DE3)

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