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Structure-Based Design of Novel PIN1 Inhibitors (I)

X-ray diffraction
1.86Å resolution
PDB entry 3ikg coloured by chain, front view.
PDB entry 3ikg coloured by chain, side view.
PDB entry 3ikg 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: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
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Multimeric state: monomeric
Accessible surface area: 6072.05 Å2
Buried surface area: 0.0 Å2
Dissociation area: 0 Å2
Dissociation energy (ΔGdiss): 0 kcal/mol
Dissociation entropy (TΔSdiss): 0 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-171737
Assembly 2
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Assembly Name: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
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Multimeric state: monomeric
Accessible surface area: 6152.52 Å2
Buried surface area: 0.0 Å2
Dissociation area: 0 Å2
Dissociation energy (ΔGdiss): 0 kcal/mol
Dissociation entropy (TΔSdiss): 0 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-171737

Macromolecules

Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Chains: A, B
Length: 123 amino acids
Theoretical weight: 13.66 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q13526 (Residues: 45-163; Coverage: 73%)
Gene name: PIN1
Pfam: PPIC-type PPIASE domain
InterPro:
CATH: Chitinase A; domain 3
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 in PDB entry 3ikg, assembly 1, front view.
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 in PDB entry 3ikg, assembly 1, side view.
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 in PDB entry 3ikg, assembly 1, top view.
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