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Structure paper

TitleTDP-43 Modulation by Tau-Tubulin Kinase 1 Inhibitors: A New Avenue for Future Amyotrophic Lateral Sclerosis Therapy.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 1585-1607, Year 2022
Publish dateNov 11, 2021 (structure data deposition date)
AuthorsNozal, V. / Martinez-Gonzalez, L. / Gomez-Almeria, M. / Gonzalo-Consuegra, C. / Santana, P. / Chaikuad, A. / Perez-Cuevas, E. / Knapp, S. / Lietha, D. / Ramirez, D. ...Nozal, V. / Martinez-Gonzalez, L. / Gomez-Almeria, M. / Gonzalo-Consuegra, C. / Santana, P. / Chaikuad, A. / Perez-Cuevas, E. / Knapp, S. / Lietha, D. / Ramirez, D. / Petralla, S. / Monti, B. / Gil, C. / Martin-Requero, A. / Palomo, V. / de Lago, E. / Martinez, A.
External linksJ. Med. Chem. / PubMed:34978799
MethodsX-ray diffraction
Resolution1.57 - 2.8 Å
Structure data

PDB-7q8v:
Crystal structure of TTBK1 in complex with VNG2.73 (compound 42)
Method: X-RAY DIFFRACTION / Resolution: 2.13 Å

PDB-7q8w:
Crystal structure of TTBK1 in complex with VNG1.35 (compound 23)
Method: X-RAY DIFFRACTION / Resolution: 2.02 Å

PDB-7q8y:
Crystal structure of TTBK2 in complex with VNG2.73 (compound 42)
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-7q8z:
Crystal structure of TTBK2 in complex with VNG1.33 (compound 27)
Method: X-RAY DIFFRACTION / Resolution: 1.57 Å

PDB-7q90:
Crystal structure of TTBK2 in complex with VNG1.63 (compound 32)
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-7qhw:
TTBK1 kinase domain in complex with inhibitor 29
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

Chemicals

ChemComp-PO4:
PHOSPHATE ION

ChemComp-9IV:
~{N}-[4-(2-chloranylphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

ChemComp-HOH:
WATER

ChemComp-9IO:
~{N}-(4-methoxyphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-9IK:
~{N}-(4-phenoxyphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

ChemComp-9IS:
~{N}-[4-(4-methoxyphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

ChemComp-CGI:
~{N}-[4-(4-chloranylphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

ChemComp-SO4:
SULFATE ION

ChemComp-GOL:
GLYCEROL

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / kinase / TTBK1 / tau tubulin kinase / kinase inhibitor / Structural Genomics / Structural Genomics Consortium / SGC / TTBK2 / inhibitor

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