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Selective Aminopyridine-Based C-Jun N-terminal Kinase inhibitors with cellular activity

X-ray diffraction
3.5Å resolution
PDB entry 2gmx coloured by chain, front view.
PDB entry 2gmx coloured by chain, side view.
PDB entry 2gmx coloured by chain, top view.
Source organism: Homo sapiens
Assemblies composition:
hetero dimer (preferred)
hetero tetramer
Entry contents: 2 distinct polypeptide molecules

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Assemblies

Assembly 1 (preferred)
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Assembly Name: Mitogen-activated protein kinase 8 and C-Jun-amino-terminal kinase-interacting protein 1
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Multimeric state: hetero dimer
Accessible surface area: 17114.63 Å2
Buried surface area: 2359.65 Å2
Dissociation area: 590.86 Å2
Dissociation energy (ΔGdiss): 1.61 kcal/mol
Dissociation entropy (TΔSdiss): 7.71 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-155386
Assembly 2
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Assembly Name: Mitogen-activated protein kinase 8 and C-Jun-amino-terminal kinase-interacting protein 1
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Multimeric state: hetero dimer
Accessible surface area: 16952.43 Å2
Buried surface area: 2397.65 Å2
Dissociation area: 567.16 Å2
Dissociation energy (ΔGdiss): 3.83 kcal/mol
Dissociation entropy (TΔSdiss): 7.38 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-155386
Assembly 3
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Assembly Name: Mitogen-activated protein kinase 8 and C-Jun-amino-terminal kinase-interacting protein 1
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Multimeric state: hetero tetramer
Accessible surface area: 32483.63 Å2
Buried surface area: 6340.72 Å2
Dissociation area: 590.86 Å2
Dissociation energy (ΔGdiss): 1.59 kcal/mol
Dissociation entropy (TΔSdiss): 7.74 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-155389

Macromolecules

Mitogen-activated protein kinase 8
Chains: A, B
Length: 370 amino acids
Theoretical weight: 42.92 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P45983 (Residues: 1-364; Coverage: 85%)
Gene names: JNK1, MAPK8, PRKM8, SAPK1, SAPK1C
Pfam: Protein kinase domain
InterPro:
CATH:
Mitogen-activated protein kinase 8 in PDB entry 2gmx, assembly 1, front view.
Mitogen-activated protein kinase 8 in PDB entry 2gmx, assembly 1, side view.
Mitogen-activated protein kinase 8 in PDB entry 2gmx, assembly 1, top view.
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C-Jun-amino-terminal kinase-interacting protein 1
Chains: F, G
Length: 11 amino acids
Theoretical weight: 1.35 KDa
Source organism: Homo sapiens
Expression system: Not provided
UniProt:
  • Canonical: Q9UQF2 (Residues: 157-167; Coverage: 2%)
Gene names: IB1, JIP1, MAPK8IP1, PRKM8IP
C-Jun-amino-terminal kinase-interacting protein 1 in PDB entry 2gmx, assembly 1, front view.
C-Jun-amino-terminal kinase-interacting protein 1 in PDB entry 2gmx, assembly 1, side view.
C-Jun-amino-terminal kinase-interacting protein 1 in PDB entry 2gmx, assembly 1, top view.
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