Structure of PDB 7zlc Chain A Binding Site BS01

Receptor Information

>7zlc Chain A (length=39) Species: 64320 (Zika virus)

DMYIERAGDITWEKDAEVTGNSPRLDVALDESGDFSLVE

Ligand information

• Ligand ID: IXU
• InChI: InChI=1S/C21H44N8O3/c1-2-18(30)28-17(11-5-7-13-23)20(32)29-16(10-4-6-12-22)19(31)26-14-8-3-9-15-27-21(24)25/h16-17H,2-15,22-23H2,1H3,(H,26,31)(H,28,30)(H,29,32)(H4,24,25,27)/t16-,17-/m0/s1
• InChIKey: SINLQTCMIZAAEG-IRXDYDNUSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCCCCCNC(=N)N
  OpenEye OEToolkits 2.0.7: [H]/N=C(\N)/NCCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CC
  CACTVS 3.385: CCC(=O)N[CH](CCCCN)C(=O)N[CH](CCCCN)C(=O)NCCCCCNC(N)=N
  CACTVS 3.385: CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCCNC(N)=N
• Formula: C21 H44 N8 O3
• Name: (2~{S})-6-azanyl-~{N}-[(2~{S})-6-azanyl-1-(5-carbamimidamidopentylamino)-1-oxidanylidene-hexan-2-yl]-2-(propanoylamino)hexanamide
• PDB chain: 7zlc Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7zlc Thermodynamic characterization of a macrocyclic Zika virus NS2B/NS3 protease inhibitor and its acyclic analogs.
• Resolution: 1.75 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:7zlc, PDBe:7zlc, PDBj:7zlc
• PDBsum: 7zlc
• PubMed: 36480352
• UniProt: Q32ZE1|POLG_ZIKV Genome polyprotein