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TitleIn Vitro and In Vivo Inhibition of the Mycobacterium tuberculosis Phosphopantetheinyl Transferase PptT by Amidinoureas.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 1996-2022, Year 2022
Publish dateJun 14, 2021 (structure data deposition date)
AuthorsOttavi, S. / Scarry, S.M. / Mosior, J. / Ling, Y. / Roberts, J. / Singh, A. / Zhang, D. / Goullieux, L. / Roubert, C. / Bacque, E. ...Ottavi, S. / Scarry, S.M. / Mosior, J. / Ling, Y. / Roberts, J. / Singh, A. / Zhang, D. / Goullieux, L. / Roubert, C. / Bacque, E. / Lagiakos, H.R. / Vendome, J. / Moraca, F. / Li, K. / Perkowski, A.J. / Ramesh, R. / Bowler, M.M. / Tracy, W. / Feher, V.A. / Sacchettini, J.C. / Gold, B.S. / Nathan, C.F. / Aube, J.
External linksJ. Med. Chem. / PubMed:35044775
MethodsX-ray diffraction
Resolution1.57 - 2.26 Å
Structure data

PDB-7n8e:
PptT PAP(CoA) 9056 complex
Method: X-RAY DIFFRACTION / Resolution: 1.74 Å

PDB-7n8l:
PptT PAP(CoA) 9016 complex
Method: X-RAY DIFFRACTION / Resolution: 2.26 Å

PDB-7n8m:
PptT PAP(CoA) 8978B complex
Method: X-RAY DIFFRACTION / Resolution: 1.57 Å

Chemicals

ChemComp-COA:
COENZYME A

ChemComp-MG:
Unknown entry

ChemComp-0UD:
N-[2,6-di(propan-2-yl)phenyl]-N'-(N-ethylcarbamimidoyl)urea

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

ChemComp-HOH:
WATER

ChemComp-10I:
N-(2,6-diethylphenyl)-N'-(N-propylcarbamimidoyl)urea

ChemComp-GOL:
GLYCEROL

ChemComp-17I:
N-(2,6-diethylphenyl)-N'-(N-methylcarbamimidoyl)urea

Source
  • mycobacterium tuberculosis (strain atcc 25618 / h37rv) (bacteria)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / Inhibitor / Structural Genomics / PSI-2 / Protein Structure Initiative / TB Structural Genomics Consortium / TBSGC / TRANSFERASE / TRANSFERASE-TRANSFERASE INHIBITOR complex / PSI-Biology

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