Structure of PDB 7vli Chain A Binding Site BS01

Receptor Information

>7vli Chain A (length=38) Species: 64320 (Zika virus)

DMYIERAGDITWEKDAEVTGNSPRLDVALDESGDFSLV

Ligand information

• Ligand ID: 7QG
• InChI: InChI=1S/C26H49N11O6/c27-11-4-1-7-17-23(41)32-13-6-3-9-18(37-26(29)30)24(42)34-16-22(40)33-15-21(39)31-14-10-20(38)35-19(25(43)36-17)8-2-5-12-28/h17-19H,1-16,27-28H2,(H,31,39)(H,32,41)(H,33,40)(H,34,42)(H,35,38)(H,36,43)(H4,29,30,37)/t17-,18+,19-/m0/s1
• InChIKey: XSPDUESCUCXBJJ-OTWHNJEPSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: [H]/N=C(\N)/N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCNC(=O)CNC(=O)CNC1=O)CCCCN)CCCCN
  CACTVS 3.385: NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)CCNC(=O)CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N
  OpenEye OEToolkits 2.0.7: C1CCNC(=O)C(NC(=O)C(NC(=O)CCNC(=O)CNC(=O)CNC(=O)C(C1)NC(=N)N)CCCCN)CCCCN
  CACTVS 3.385: NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CCNC(=O)CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N
• Formula: C26 H49 N11 O6
• Name: 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
• PDB chain: 7vli Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7vli Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors.
• Resolution: 2.385 Å
• Binding residue (original residue number in PDB): D83 F84
• Binding residue (residue number reindexed from 1): D34 F35
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.1.1.56: mRNA (guanine-N(7))-methyltransferase.
  2.1.1.57: methyltransferase cap1.
  2.7.7.48: RNA-directed RNA polymerase.
  3.4.21.91: flavivirin.
  3.6.1.15: nucleoside-triphosphate phosphatase.
  3.6.4.13: RNA helicase.

Gene Ontology

Molecular Function

• GO:0004252 serine-type endopeptidase activity

Cellular Component

• GO:0044423 virion component

External links

• PDB: RCSB:7vli, PDBe:7vli, PDBj:7vli
• PDBsum: 7vli
• PubMed: 35475620
• UniProt: Q32ZE1|POLG_ZIKV Genome polyprotein