› 3kag

X-ray diffraction
1.9Å resolution

Structure-guided design of alpha-amino acid-derived Pin1 inhibitors

Released:
DOI: 10.2210/pdb3kag/pdb
PDB entry 3kag coloured by chain, front view.
PDB entry 3kag coloured by chain, side view.
PDB entry 3kag coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-guided design of alpha-amino acid-derived Pin1 inhibitors.
Potter AJ, Ray S, Gueritz L, Nunns CL, Bryant CJ, Scrace SF, Matassova N, Baker L, Dokurno P, Robinson DA, Surgenor AE, Davis B, Murray JB, Richardson CM, Moore JD
Bioorg Med Chem Lett 20 586-90 (2010)
PMID: 19969456

Function and Biology Details

Reaction catalysed: 
Peptidylproline (omega=180) = peptidylproline (omega=0)
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-171737 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Chain: A
Molecule details ›
Chain: A
Length: 167 amino acids
Theoretical weight: 18.52 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q13526 (Residues: 1-163; Coverage: 100%)
Gene name: PIN1
Sequence domains:
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand 4D7 1 x 4D7
Ligand 12P 1 x 12P
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RUH3R
Spacegroup: P3121
Unit cell:
a: 68.504Å b: 68.504Å c: 79.56Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.205 0.202 0.255
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

7 review citations

The isomerase PIN1 controls numerous cancer-driving pathways and is a unique drug target.
Zhou et al. (2016)
6 more

2 mentions without citation

Roles of Prolyl Isomerases in RNA-Mediated Gene Expression.
Thapar R. (2015)
1 more