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TitleUnexpected Noncovalent Off-Target Activity of Clinical BTK Inhibitors Leads to Discovery of a Dual NUDT5/14 Antagonist.
Journal, issue, pagesJ. Med. Chem., Vol. 67, Page 7245-7259, Year 2024
Publish dateApr 21, 2023 (structure data deposition date)
AuthorsBalikci, E. / Marques, A.M.C. / Bauer, L.G. / Seupel, R. / Bennett, J. / Raux, B. / Buchan, K. / Simelis, K. / Singh, U. / Rogers, C. ...Balikci, E. / Marques, A.M.C. / Bauer, L.G. / Seupel, R. / Bennett, J. / Raux, B. / Buchan, K. / Simelis, K. / Singh, U. / Rogers, C. / Ward, J. / Cheng, C. / Szommer, T. / Schutzenhofer, K. / Elkins, J.M. / Sloman, D.L. / Ahel, I. / Fedorov, O. / Brennan, P.E. / Huber, K.V.M.
External linksJ. Med. Chem. / PubMed:38635563
MethodsX-ray diffraction
Resolution1.82 - 2.288 Å
Structure data

PDB-8otv:
Crystal structure of NUDT14 complexed with novel compound
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

PDB-8rdz:
Crystal Structure of Human ADP-ribose Pyrophosphatase NUDT5 In complex with Ibrutinib
Method: X-RAY DIFFRACTION / Resolution: 2.02 Å

PDB-8riy:
Human NUDT5 with ibrutinib derivative
Method: X-RAY DIFFRACTION / Resolution: 2.288 Å

Chemicals


ChemComp, No image

ChemComp-W0O:
Unknown entry

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-MG:
Unknown entry

ChemComp-HOH:
WATER

PDB-1h14:
Structure of a cold-adapted family 8 xylanase

ChemComp-EDO:
1,2-ETHANEDIOL

Source
  • homo sapiens (human)
KeywordsHYDROLASE / HYDROLASE INHIBITOR / Structural Genomics / Structural Genomics Consortium / SGC / Nudix domain / ADPR / ADP-ribose pyrophosphatase / NUDt5 / NUDIX

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