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Structure paper

TitleFrom Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Journal, issue, pagesTetrahedron Lett., Vol. 56, Page 3108-, Year 2015
Publish dateDec 4, 2014 (structure data deposition date)
AuthorsHale, M. / Brassington, C. / Carcanague, D. / Embrey, K. / Eyermann, C.J. / Giacobbe, R.A. / Gingipali, L. / Gowravaram, M. / Harang, J. / Howard, T. ...Hale, M. / Brassington, C. / Carcanague, D. / Embrey, K. / Eyermann, C.J. / Giacobbe, R.A. / Gingipali, L. / Gowravaram, M. / Harang, J. / Howard, T. / Ioannidis, G. / Jahic, H. / Kutschke, A. / Laganas, V.A. / Loch, J. / Miller, M.D. / Murphy-Benenato, K.E. / Oguto, H. / Otterbein, L. / Patel, S.J. / Shapiro, A.B. / Boriack-Sjodin, P.A.
External linksTetrahedron Lett. / Search PubMed
MethodsX-ray diffraction
Resolution1.9 - 2.6 Å
Structure data

PDB-4uco:
Fragment bound to H.influenza NAD dependent DNA ligase
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-4ucr:
Fragment bound to H.influenza NAD dependent DNA ligase
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-4ucs:
Fragment bound to H.influenza NAD dependent DNA ligase
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-4uct:
Fragment bound to H.influenza NAD dependent DNA ligase
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-4ucu:
Fragment bound to H.influenza NAD dependent DNA ligase
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-4ucv:
Fragment bound to H.influenza NAD dependent DNA ligase
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

Chemicals

ChemComp-D41:
7-amino-2-tert-butyl-4-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxamide

ChemComp-IWH:
1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

ChemComp-HOH:
WATER

ChemComp-JCF:
8-hydroxy-2-methylquinoline-6-carboxamide

ChemComp-9MJ:
5-amino-3-(furan-2-yl)-1H-1,2,4-triazole-1-carboxamide

ChemComp-5U1:
2-amino-6-methyl-5-(propan-2-yloxy)-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium

ChemComp-8HC:
8-hydroxyquinoline-2-carboxylic acid

ChemComp-I6G:
8-methoxy-2,3-dimethylquinoxalin-5-ol

Source
  • haemophilus influenzae (bacteria)
KeywordsLIGASE

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