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TitleLead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis.
Journal, issue, pagesJ. Med. Chem., Vol. 57, Page 9855-9869, Year 2014
Publish dateAug 12, 2014 (structure data deposition date)
AuthorsBrand, S. / Norcross, N.R. / Thompson, S. / Harrison, J.R. / Smith, V.C. / Robinson, D.A. / Torrie, L.S. / McElroy, S.P. / Hallyburton, I. / Norval, S. ...Brand, S. / Norcross, N.R. / Thompson, S. / Harrison, J.R. / Smith, V.C. / Robinson, D.A. / Torrie, L.S. / McElroy, S.P. / Hallyburton, I. / Norval, S. / Scullion, P. / Stojanovski, L. / Simeons, F.R. / van Aalten, D. / Frearson, J.A. / Brenk, R. / Fairlamb, A.H. / Ferguson, M.A. / Wyatt, P.G. / Gilbert, I.H. / Read, K.D.
External linksJ. Med. Chem. / PubMed:25412409
MethodsX-ray diffraction
Resolution1.7 - 1.8 Å
Structure data

PDB-4uwi:
Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a pyrazole sulphonamide ligand
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-4uwj:
Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a capped pyrazole sulphonamide ligand
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

Chemicals

ChemComp-XMQ:
2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide

ChemComp-MYA:
TETRADECANOYL-COA

ChemComp-HOH:
WATER

ChemComp-7L5:
2,6-dichloro-N-(difluoromethyl)-4-[3-(piperidin-4-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide

Source
  • aspergillus fumigatus (mold)
KeywordsTRANSFERASE / DRUG DISCOVERY

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