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Structure paper

TitleStructure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 6555-6572, Year 2022
Publish dateMar 30, 2021 (structure data deposition date)
AuthorsHuber, S. / Braun, N.J. / Schmacke, L.C. / Quek, J.P. / Murra, R. / Bender, D. / Hildt, E. / Luo, D. / Heine, A. / Steinmetzer, T.
External linksJ. Med. Chem. / PubMed:35475620
MethodsX-ray diffraction
Resolution1.3 - 2.621 Å
Structure data

PDB-7o2m:
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2289
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-7o55:
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2231
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-7obv:
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2248
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-7oc2:
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2295
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-7pfq:
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2247
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-7pfy:
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2241
Method: X-RAY DIFFRACTION / Resolution: 1.38 Å

PDB-7pfz:
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2267
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-7pg1:
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2221
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-7pgc:
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2191
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-7vlg:
Crystal structure of Zika NS2B-NS3 protease with compound MI2201
Method: X-RAY DIFFRACTION / Resolution: 1.771 Å

PDB-7vlh:
Crystal structure of Zika NS2B-NS3 protease with compound MI2219
Method: X-RAY DIFFRACTION / Resolution: 2.621 Å

PDB-7vli:
Crystal structure of Zika NS2B-NS3 protease with compound MI2220
Method: X-RAY DIFFRACTION / Resolution: 2.385 Å

Chemicals

ChemComp-UZZ:
1-[(3~{S},6~{S},9~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine

ChemComp-HOH:
WATER / Water

ChemComp-SO4:
SULFATE ION / Sulfate

ChemComp-7PZ:
1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-5-propan-2-yl-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine

ChemComp-7Q3:
1-[(3~{S},6~{R},18~{R})-3,6-bis(4-azanylbutyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazacyclodocos-18-yl]guanidine

ChemComp-7QG:
1-[(3~{S},6~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine

Source
  • zika virus
  • synthetic construct (others)
  • synhtetic construct (others)
  • zika virus (strain mr 766)
KeywordsVIRAL PROTEIN / FLAVIVIRIN / SERINE PROTEASE / NS2B-NS3 / ZIKA VIRUS / FLAVIRIN / NS3 Protease

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