Structure analysis

Crystal structure of the N114Q mutant of ABL-SH3 domain complexed with a designed high-affinity peptide ligand: implications for SH3-ligand interactions

X-ray diffraction
1.85Å resolution
Assemblies composition:
hetero tetramer
hetero dimer (preferred)
Entry contents: 2 distinct polypeptide molecules

Assemblies

Assembly 1
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Multimeric state: hetero tetramer
Accessible surface area: 7100 Å2
Buried surface area: 3800 Å2
Dissociation area: 550 Å2
Dissociation energy (ΔGdiss): 0 kcal/mol
Dissociation entropy (TΔSdiss): 10 kcal/mol
Interface energy (ΔGint): -55 kcal/mol
Symmetry number: 2
Assembly 2 (preferred)
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Multimeric state: hetero dimer
Accessible surface area: 4200 Å2
Buried surface area: 1400 Å2
Dissociation area: 600 Å2
Dissociation energy (ΔGdiss): 13 kcal/mol
Dissociation entropy (TΔSdiss): 7 kcal/mol
Interface energy (ΔGint): -27 kcal/mol
Symmetry number: 1
Assembly 3
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Multimeric state: hetero dimer
Accessible surface area: 3900 Å2
Buried surface area: 1400 Å2
Dissociation area: 550 Å2
Dissociation energy (ΔGdiss): 7 kcal/mol
Dissociation entropy (TΔSdiss): 7 kcal/mol
Interface energy (ΔGint): -23 kcal/mol
Symmetry number: 1

Macromolecules

Chains: C, D
Length: 11 amino acids
Theoretical weight: 1.04 KDa
Source organism: Synthetic construct
Expression system: Not provided

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Chains: A, B
Length: 63 amino acids
Theoretical weight: 7.02 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P00519 (Residues: 60-121; Coverage: 6%)
Gene names: ABL, ABL1, JTK7
Pfam: SH3 domain
InterPro:
CATH: SH3 Domains

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