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TitleFragment-Based Discovery of Dual JC Virus and BK Virus Helicase Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 7138-7151, Year 2016
Publish dateMar 31, 2016 (structure data deposition date)
AuthorsBonafoux, D. / Nanthakumar, S. / Bandarage, U.K. / Memmott, C. / Lowe, D. / Aronov, A.M. / Bhisetti, G.R. / Bonanno, K.C. / Coll, J. / Leeman, J. ...Bonafoux, D. / Nanthakumar, S. / Bandarage, U.K. / Memmott, C. / Lowe, D. / Aronov, A.M. / Bhisetti, G.R. / Bonanno, K.C. / Coll, J. / Leeman, J. / Lepre, C.A. / Lu, F. / Perola, E. / Rijnbrand, R. / Taylor, W.P. / Wilson, D. / Zhou, Y. / Zwahlen, J. / Ter Haar, E.
External linksJ. Med. Chem. / PubMed:27385654
MethodsX-ray diffraction
Resolution1.99 - 2.94 Å
Structure data

PDB-5j40:
The X-ray structure of JCV Helicase
Method: X-RAY DIFFRACTION / Resolution: 2.17 Å

PDB-5j47:
The X-ray structure of Inhibitor Bound to JCV Helicase
Method: X-RAY DIFFRACTION / Resolution: 1.99 Å

PDB-5j4v:
The crystal structure of Inhibitor Bound to JCV Helicase
Method: X-RAY DIFFRACTION / Resolution: 2.94 Å

PDB-5j4y:
The crystal structure of N-(4-(2-(thiazolo[5,4-c]pyridin-2-yl)phenoxy)phenyl)acetamide bound to JCV Helicase
Method: X-RAY DIFFRACTION / Resolution: 2.59 Å

Chemicals

ChemComp-ZN:
Unknown entry

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

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-6JJ:
6-(2-phenoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

ChemComp-6JH:
2-(2-phenoxypyridin-3-yl)[1,3]thiazolo[5,4-c]pyridine

ChemComp-6JG:
N-{4-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenoxy]phenyl}acetamide

Source
  • jc polyomavirus
KeywordsHYDROLASE/INHIBITOR / Helicase / hexamer / Zn / ATP / HYDROLASE-INHIBITOR complex

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