Structure of PDB 7zmi Chain A Binding Site BS01

Receptor Information

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

VDMYIERAGDITWEKDAEVTGNSPRLDVALDESGDFSLV

Ligand information

• Ligand ID: IXJ
• InChI: InChI=1S/C27H46N8O5/c28-15-7-4-12-20(24(37)32-17-9-6-14-22(26(39)40)35-27(30)31)34-25(38)21(13-5-8-16-29)33-23(36)18-19-10-2-1-3-11-19/h1-3,10-11,20-22H,4-9,12-18,28-29H2,(H,32,37)(H,33,36)(H,34,38)(H,39,40)(H4,30,31,35)/t20-,21-,22+/m0/s1
• InChIKey: XTCNOWZXILHRRG-FDFHNCONSA-N
• SMILES:
  CACTVS 3.385: NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccccc1)C(=O)NCCCC[C@@H](NC(N)=N)C(O)=O
  CACTVS 3.385: NCCCC[CH](NC(=O)[CH](CCCCN)NC(=O)Cc1ccccc1)C(=O)NCCCC[CH](NC(N)=N)C(O)=O
  OpenEye OEToolkits 2.0.7: [H]/N=C(\N)/N[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccccc1)C(=O)O
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)CC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCCCCC(C(=O)O)NC(=N)N
• Formula: C27 H46 N8 O5
• Name: (2~{R})-6-[[(2~{S})-6-azanyl-2-[[(2~{S})-6-azanyl-2-(2-phenylethanoylamino)hexanoyl]amino]hexanoyl]amino]-2-carbamimidamido-hexanoic acid
• PDB chain: 7zmi Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7zmi Thermodynamic characterization of a macrocyclic Zika virus NS2B/NS3 protease inhibitor and its acyclic analogs.
• Resolution: 2.15 Å
• Binding residue (original residue number in PDB): D83 F84
• Binding residue (residue number reindexed from 1): D35 F36
• 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:7zmi, PDBe:7zmi, PDBj:7zmi
• PDBsum: 7zmi
• PubMed: 36480352
• UniProt: Q32ZE1|POLG_ZIKV Genome polyprotein