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Structure paper

TitleNext generation Glucose-1-phosphate thymidylyltransferase (RmlA) inhibitors: An extended SAR study to direct future design.
Journal, issue, pagesBioorg. Med. Chem., Vol. 50, Page 116477-116477, Year 2021
Publish dateOct 10, 2019 (structure data deposition date)
AuthorsXiao, G. / Alphey, M.S. / Tran, F. / Pirrie, L. / Milbeo, P. / Zhou, Y. / Bickel, J.K. / Kempf, O. / Kempf, K. / Naismith, J.H. / Westwood, N.J.
External linksBioorg. Med. Chem. / PubMed:34757294
MethodsX-ray diffraction
Resolution2.079 - 2.45 Å
Structure data

PDB-6t37:
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.079 Å

PDB-6t38:
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-6tqg:
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

Chemicals

ChemComp-M9Z:
~{N}-[6-[3-[4-(aminomethyl)-1,2,3-triazol-1-yl]propylamino]-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-~{N}-methyl-benzenesulfonamide

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

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-MBK:
~{N}-[6-(4-azanylbutylamino)-1-[(4-bromophenyl)methyl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-~{N}-methyl-benzenesulfonamide

ChemComp-BR:
BROMIDE ION

ChemComp-NVQ:
~{N}-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-~{N}-methyl-benzenesulfonamide

Source
  • pseudomonas aeruginosa (bacteria)
  • pseudomonas aeruginosa pao1 (bacteria)
KeywordsTRANSFERASE / RmlA / allostery / thymidylyltransferase / inhibitor

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