Structure of PDB 7h2h Chain B Binding Site BS01

Receptor Information

>7h2h Chain B (length=154) Species: 64320 (Zika virus)

TTDGVYRVMTRRLLGSTQVGVGVMQEGVFHTMWHVTKGAALRSGEGRLDP
YWGDVKQDLVSYCGPWKLDAAWDGLSEVQLLAVPPGERAKNIQTLPGIFK
TKDGDIGAVALDYPAGTSGSPILDKCGRVIGLYGNGVVIKNGSYVSAITQ
GKRE

Ligand information

• Ligand ID: A1AJ4
• InChI: InChI=1S/C9H13N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h7-8H,1-5H2,(H,11,12)/t7-,8-/m0/s1
• InChIKey: MTYFPGDPOCYMJB-YUMQZZPRSA-N
• SMILES:
  CACTVS 3.385: N#CCC1=N[CH]2CCCC[CH]2N1
  OpenEye OEToolkits 2.0.7: C1CC[C@H]2[C@@H](C1)NC(=N2)CC#N
  CACTVS 3.385: N#CCC1=N[C@H]2CCCC[C@H]2N1
  ACDLabs 12.01: N#CCC1=NC2CCCCC2N1
  OpenEye OEToolkits 2.0.7: C1CCC2C(C1)NC(=N2)CC#N
• Formula: C9 H13 N3
• Name: [(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-1,3-benzimidazol-2-yl]acetonitrile
• PDB chain: 7h2h Chain B Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7h2h PanDDA analysis group deposition of ZIKV NS2B-NS3 protease
• Resolution: 1.419 Å
• Binding residue (original residue number in PDB): Y130 S135 Y150 Y161
• Binding residue (residue number reindexed from 1): Y113 S118 Y133 Y144
• 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:0003723 RNA binding
• GO:0003724 RNA helicase activity
• GO:0005524 ATP binding

External links

• PDB: RCSB:7h2h, PDBe:7h2h, PDBj:7h2h
• PDBsum: 7h2h
• UniProt: Q32ZE1|POLG_ZIKV Genome polyprotein