› 3tc5

X-ray diffraction
1.4Å resolution

Selective targeting of disease-relevant protein binding domains by O-phosphorylated natural product derivatives

Released:
DOI: 10.2210/pdb3tc5/pdb
PDB entry 3tc5 coloured by chain, front view.
PDB entry 3tc5 coloured by chain, side view.
PDB entry 3tc5 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Selective targeting of disease-relevant protein binding domains by O-phosphorylated natural product derivatives.
Gräber M, Janczyk W, Sperl B, Elumalai N, Kozany C, Hausch F, Holak TA, Berg T
ACS Chem Biol 6 1008-14 (2011)
PMID: 21797253

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: 166 amino acids
Theoretical weight: 18.47 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q13526 (Residues: 1-163; Coverage: 100%)
Gene name: PIN1
Sequence domains:
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand 3T5 1 x 3T5
Ligand P6G 1 x P6G
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P3121
Unit cell:
a: 68.36Å b: 68.36Å c: 79.37Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.177 0.175 0.211
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Progress towards the development of SH2 domain inhibitors.
Kraskouskaya et al. (2013)
2 more

4 mentions without citation

Sulfopin is a covalent inhibitor of Pin1 that blocks Myc-driven tumors in vivo.
Dubiella et al. (2021)
3 more