› 2xpb

X-ray diffraction
2Å resolution

DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION

Released:
DOI: 10.2210/pdb2xpb/pdb
PDB entry 2xpb coloured by chain, front view.
PDB entry 2xpb coloured by chain, side view.
PDB entry 2xpb coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of cell-active phenyl-imidazole Pin1 inhibitors by structure-guided fragment evolution.
Potter A, Oldfield V, Nunns C, Fromont C, Ray S, Northfield CJ, Bryant CJ, Scrace SF, Robinson D, Matossova N, Baker L, Dokurno P, Surgenor AE, Davis B, Richardson CM, Murray JB, Moore JD
Bioorg Med Chem Lett 20 6483-8 (2010)
PMID: 20932746

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 12P 1 x 12P
Ligand 4GE 1 x 4GE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RUH3R
Spacegroup: P3121
Unit cell:
a: 68.668Å b: 68.668Å c: 79.477Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.225 0.223 0.277
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

10 review citations

Comprehensive review in current developments of imidazole-based medicinal chemistry.
Zhang et al. (2014)
9 more

2 mentions without citation

Peptidyl-Proline Isomerases (PPIases): Targets for Natural Products and Natural Product-Inspired Compounds.
Dunyak et al. (2016)
1 more