Structure of PDB 7vlh Chain A Binding Site BS01

Receptor Information

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

DMYIERAGDITWEKDAEVTGNSPRLDVALDESGDFSLV

Ligand information

• Ligand ID: 7Q3
• InChI: InChI=1S/C25H47N11O6/c26-10-4-1-7-16-22(40)30-12-6-3-9-17(36-25(28)29)23(41)33-14-20(38)31-13-19(37)32-15-21(39)34-18(24(42)35-16)8-2-5-11-27/h16-18H,1-15,26-27H2,(H,30,40)(H,31,38)(H,32,37)(H,33,41)(H,34,39)(H,35,42)(H4,28,29,36)/t16-,17+,18+/m0/s1
• InChIKey: WWPJZTJFBPQVSG-RCCFBDPRSA-N
• SMILES:
  CACTVS 3.385: NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N
  OpenEye OEToolkits 2.0.7: C1CCNC(=O)C(NC(=O)C(NC(=O)CNC(=O)CNC(=O)CNC(=O)C(C1)NC(=N)N)CCCCN)CCCCN
  OpenEye OEToolkits 2.0.7: [H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)CNC(=O)CNC1=O)CCCCN)CCCCN
  CACTVS 3.385: NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)CNC(=O)CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N
• Formula: C25 H47 N11 O6
• Name: 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
• PDB chain: 7vlh Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7vlh Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors.
• Resolution: 2.621 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:7vlh, PDBe:7vlh, PDBj:7vlh
• PDBsum: 7vlh
• PubMed: 35475620
• UniProt: Q32ZE1|POLG_ZIKV Genome polyprotein