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TitleIntramolecular Interactions Enhance the Potency of Gallinamide A Analogues against Trypanosoma cruzi .
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 4255-4269, Year 2022
Publish dateAug 19, 2020 (structure data deposition date)
AuthorsBarbosa Da Silva, E. / Sharma, V. / Hernandez-Alvarez, L. / Tang, A.H. / Stoye, A. / O'Donoghue, A.J. / Gerwick, W.H. / Payne, R.J. / McKerrow, J.H. / Podust, L.M.
External linksJ. Med. Chem. / PubMed:35188371
MethodsX-ray diffraction
Resolution2.08 - 2.2 Å
Structure data

PDB-7juj:
Cruzain bound to Gallinamide inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-7s18:
Crystal structure of cruzain with gallinamide analog from 2-biaryl series
Method: X-RAY DIFFRACTION / Resolution: 2.14 Å

PDB-7s19:
Crystal structure of cruzain with gallinamide analog from 2-indolyl series
Method: X-RAY DIFFRACTION / Resolution: 2.08 Å

Chemicals

ChemComp-GN9:
gallinamide A, bound form

ChemComp-K:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-83E:
N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[([1,1'-biphenyl]-4-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide

ChemComp-83K:
N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[(1H-indol-3-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide

Source
  • trypanosoma cruzi (eukaryote)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / Cysteine protease / Cruzain / Gallinamide / HYDROLASE / HYDROLASE-HYDROLASE INHIBITOR complex / Cycteine Protease

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