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TitleTargeting Neuroinflammation and Cognitive Decline: First-in-Class Dual Butyrylcholinesterase and p38 alpha Mitogen-Activated Protein Kinase Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 68, Page 17378-17411, Year 2025
Publish dateAug 16, 2024 (structure data deposition date)
AuthorsFerjancic Benetik, S. / Proj, M. / Knez, D. / Kosak, U. / Meden, A. / Krajsek, K. / Pislar, A. / Horvat, S. / Svajger, U. / Tesic, N. ...Ferjancic Benetik, S. / Proj, M. / Knez, D. / Kosak, U. / Meden, A. / Krajsek, K. / Pislar, A. / Horvat, S. / Svajger, U. / Tesic, N. / Pulkrabkova, L. / Soukup, O. / Skarka, A. / Andrys, R. / Brazzolotto, X. / Igert, A. / Nachon, F. / Dias, J. / Detka, J. / Gdula-Argasinska, J. / Wyska, E. / Szafarz, M. / Manik, A. / Plachtij, N. / Musilek, K. / Salat, K. / Obreza, A. / Gobec, S.
External linksJ. Med. Chem. / PubMed:40779804
MethodsX-ray diffraction
Resolution1.973 - 2.75 Å
Structure data

PDB-9d75:
Human p38alpha MAP Kinase in complex with 1-(Cyclohexylmethyl)-1H-indazole derivative; OSF346
Method: X-RAY DIFFRACTION / Resolution: 2.13 Å

PDB-9d7n:
Human p38alpha MAP Kinase in complex with 1-Isobutyl-1H-indazole derivative; OSF267
Method: X-RAY DIFFRACTION / Resolution: 1.973 Å

PDB-9i5o:
Recombinant human butyrylcholinesterase in complex with 1-(cyclohexylmethyl)-5-(2,4-difluorobenzyl)-N-(2-(dimethylamino)ethyl)-1H-indazole-6-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.66 Å

PDB-9i5p:
Recombinant human butyrylcholinesterase in complex with 1-(isobutylmethyl)-5-(2,4-difluorobenzyl)-N-(2-(dimethylamino)ethyl)-1H-indazole-6-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.75 Å

PDB-9i5q:
Recombinant human butyrylcholinesterase in complex with 2-(cyclohexylmethyl)-5-(2,4-difluorophenoxy)-N-(2-(3-(methoxymethyl)piperidin-1-yl)ethyl)-2H-indazole-6-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.36 Å

Chemicals

PDB-1a2l:
REDUCED DSBA AT 2.7 ANGSTROMS RESOLUTION

ChemComp-GG5:
4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE

ChemComp-HOH:
WATER

PDB-1a2o:
STRUCTURAL BASIS FOR METHYLESTERASE CHEB REGULATION BY A PHOSPHORYLATION-ACTIVATED DOMAIN

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

ChemComp-GOL:
GLYCEROL

ChemComp-SO4:
SULFATE ION

ChemComp-SIA:
N-acetyl-alpha-neuraminic acid

PDB-1iz3:
Dimeric structure of FIH (Factor inhibiting HIF)

ChemComp-CL:
Unknown entry

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / P38 / KINASE / INHIBITOR / COMPLEX / HYDROLASE / Butyrylcholinesterase

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