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Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration

X-ray diffraction
1.92Å resolution
PDB entry 2x8i coloured by chain, front view.
PDB entry 2x8i coloured by chain, side view.
PDB entry 2x8i coloured by chain, top view.
Source organism: Homo sapiens
Assembly composition:
monomeric (preferred)
Entry contents: 1 distinct polypeptide molecule

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Assemblies

Assembly 1 (preferred)
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Assembly Name: Serine/threonine-protein kinase Chk1
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Multimeric state: monomeric
Accessible surface area: 12619.22 Å2
Buried surface area: 538.66 Å2
Dissociation area: 98.02 Å2
Dissociation energy (ΔGdiss): -0.26 kcal/mol
Dissociation entropy (TΔSdiss): 0.84 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-127093

Macromolecules

Serine/threonine-protein kinase Chk1
Chain: A
Length: 289 amino acids
Theoretical weight: 33.04 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O14757 (Residues: 1-289; Coverage: 61%)
Gene names: CHEK1, CHK1
Pfam: Protein kinase domain
InterPro:
CATH:
Serine/threonine-protein kinase Chk1 in PDB entry 2x8i, assembly 1, front view.
Serine/threonine-protein kinase Chk1 in PDB entry 2x8i, assembly 1, side view.
Serine/threonine-protein kinase Chk1 in PDB entry 2x8i, assembly 1, top view.
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