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Structure paper

TitleStructure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Journal, issue, pagesChemmedchem, Vol. 15, Page 1439-1452, Year 2020
Publish dateJul 23, 2019 (structure data deposition date)
AuthorsBraun, N.J. / Quek, J.P. / Huber, S. / Kouretova, J. / Rogge, D. / Lang-Henkel, H. / Cheong, E.Z.K. / Chew, B.L.A. / Heine, A. / Luo, D. / Steinmetzer, T.
External linksChemmedchem / PubMed:32501637
MethodsX-ray diffraction
Resolution1.59 - 2.62 Å
Structure data

PDB-6kk2:
Crystal structure of Zika NS2B-NS3 protease with compound 2
Method: X-RAY DIFFRACTION / Resolution: 2.02 Å

PDB-6kk3:
Crystal structure of Zika NS2B-NS3 protease with compound 4
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-6kk4:
Crystal structure of Zika NS2B-NS3 protease with compound 9
Method: X-RAY DIFFRACTION / Resolution: 1.74 Å

PDB-6kk5:
Crystal structure of Zika NS2B-NS3 protease with compound 15
Method: X-RAY DIFFRACTION / Resolution: 2.03 Å

PDB-6kk6:
Crystal structure of Zika NS2B-NS3 protease with compound 16
Method: X-RAY DIFFRACTION / Resolution: 1.74 Å

PDB-6kpq:
Crystal structure of Zika NS2B-NS3 protease with compound 8
Method: X-RAY DIFFRACTION / Resolution: 2.62 Å

PDB-6y3b:
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2110
Method: X-RAY DIFFRACTION / Resolution: 1.59 Å

Chemicals

ChemComp-D9U:
1-[(10~{S},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(27),24(28),25-trien-10-yl]guanidine

ChemComp-HOH:
WATER

ChemComp-DUU:
1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(26),24,27-trien-10-yl]guanidine

ChemComp-DE0:
1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanidine

ChemComp-GOL:
GLYCEROL

ChemComp-DE6:
1-[(5~{S},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine

ChemComp-SO4:
SULFATE ION

ChemComp-DV0:
1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine

ChemComp-DT0:
1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-trien-10-yl]guanidine

ChemComp-O7N:
1-[(8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine

Source
  • zika virus
  • zika virus (strain mr 766)
KeywordsVIRAL PROTEIN / Viral protease / Protease inhibitor complex / FLAVIVIRIN / SERINE PROTEASE / NS2B-NS3 / ZIKA VIRUS

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