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Structure paper

TitleStructure-based design of novel human Pin1 inhibitors (III): Optimizing affinity beyond the phosphate recognition pocket.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 24, Page 4187-4191, Year 2014
Publish dateJul 8, 2014 (structure data deposition date)
AuthorsGuo, C. / Hou, X. / Dong, L. / Marakovits, J. / Greasley, S. / Dagostino, E. / Ferre, R. / Catherine Johnson, M. / Humphries, P.S. / Li, H. ...Guo, C. / Hou, X. / Dong, L. / Marakovits, J. / Greasley, S. / Dagostino, E. / Ferre, R. / Catherine Johnson, M. / Humphries, P.S. / Li, H. / Paderes, G.D. / Piraino, J. / Kraynov, E. / Murray, B.W.
External linksBioorg. Med. Chem. Lett. / PubMed:25091930
MethodsX-ray diffraction
Resolution1.75 Å
Structure data

PDB-4tyo:
PPIase in complex with a non-phosphate small molecule inhibitor.
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

Chemicals

ChemComp-39X:
3-(6-fluoro-1H-benzimidazol-2-yl)-N-(naphthalen-2-ylcarbonyl)-D-alanine

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsISOMERASE/ISOMERASE INHIBITOR / SBDD / PPIase / Cell cycle / Isomerase / Small Molecule / Nucleus / Phosphoprotein / Rotamase / PEPTIDYL-PROLYL CIS-TRANS ISOMERASE / ISOMERASE-ISOMERASE INHIBITOR complex

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