› 4rvl

X-ray diffraction
1.85Å resolution

CHK1 kinase domain with diazacarbazole compound 7: 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile

Released:
DOI: 10.2210/pdb4rvl/pdb
PDB entry 4rvl coloured by chain, front view.
PDB entry 4rvl coloured by chain, side view.
PDB entry 4rvl coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Mitigation of Acetylcholine Esterase Activity in the 1,7-Diazacarbazole Series of Inhibitors of Checkpoint Kinase 1.
Gazzard L, Williams K, Chen H, Axford L, Blackwood E, Burton B, Chapman K, Crackett P, Drobnick J, Ellwood C, Epler J, Flagella M, Gancia E, Gill M, Goodacre S, Halladay J, Hewitt J, Hunt H, Kintz S, Lyssikatos J, Macleod C, Major S, Médard G, Narukulla R, Ramiscal J, Schmidt S, Seward E, Wiesmann C, Wu P, Yee S, Yen I, Malek S
J Med Chem 58 5053-74 (2015)
PMID: 25988399

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-127093 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Serine/threonine-protein kinase Chk1 Chain: A
Molecule details ›
Chain: A
Length: 298 amino acids
Theoretical weight: 34.21 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O14757 (Residues: 1-289; Coverage: 61%)
Gene names: CHEK1, CHK1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 3XL 1 x 3XL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P21
Unit cell:
a: 44.902Å b: 65.73Å c: 57.787Å
α: 90° β: 94.03° γ: 90°
R-values:
R R work R free
0.19 0.182 0.216
Expression system: Spodoptera frugiperda

Quick links

Citations

1 review citation

Multifunctional roles of leader protein of foot-and-mouth disease viruses in suppressing host antiviral responses.
Liu et al. (2015)
2 other articles

2 mentions without citation

The Biosynthesis of the Benzoxazole in Nataxazole Proceeds via an Unstable Ester and has Synthetic Utility.
Song et al. (2020)
1 more