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TitlePose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Journal, issue, pagesEur. J. Med. Chem., Vol. 245, Page 114914-114914, Year 2023
Publish dateNov 18, 2021 (structure data deposition date)
AuthorsHeyder, L. / Hochban, P.M.M. / Taylor, C. / Chevillard, F. / Siefker, C. / Iking, C. / Borchardt, H. / Aigner, A. / Klebe, G. / Heine, A. ...Heyder, L. / Hochban, P.M.M. / Taylor, C. / Chevillard, F. / Siefker, C. / Iking, C. / Borchardt, H. / Aigner, A. / Klebe, G. / Heine, A. / Kolb, P. / Diederich, W.E.
External linksEur. J. Med. Chem. / PubMed:36410167
MethodsX-ray diffraction
Resolution1.95 - 2.53 Å
Structure data

PDB-7qb2:
Pim1 in complex with (E)-4-((6-amino-1-methyl-2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide
Method: X-RAY DIFFRACTION / Resolution: 2.53 Å

PDB-7qfm:
Pim1 in complex with (E)-4-((2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-7z6u:
Pim1 in complex with (E)-4-((6-amino-2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide
Method: X-RAY DIFFRACTION / Resolution: 2.28 Å

PDB-8afr:
Pim1 in complex with 4-((6-hydroxybenzofuran-3-yl)methyl)benzoic acid and Pimtide
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

Chemicals

ChemComp-GOL:
GLYCEROL

ChemComp-A7X:
4-[(E)-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid

ChemComp-HOH:
WATER

ChemComp-AY3:
4-[(~{E})-(2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid

ChemComp-IJB:
4-[(~{E})-(6-azanyl-2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid

ChemComp-M0F:
4-((6-hydroxybenzofuran-3-yl)methyl)benzoic acid

Source
  • homo sapiens (human)
  • synthetic construct (others)
KeywordsTRANSFERASE / SERINE KINASE / KINASE / COMPLEX / PIM1 / PIM / PIM-1 / INHIBITOR / TUMORIGENISIS / CANCER / PIMTIDE / PROTO ONCOGEN / ATP / PHOSPHORYLATION / APOPTOSIS / CELL CYCLE

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