Structure of PDB 8pem Chain A Binding Site BS01

Receptor Information

>8pem Chain A (length=259) Species: 64320 (Zika virus)

ETLGEKWKARLNQMSALEFYSYKKSGITEVCREEARRALKDGVATGGHAV
SRGSAKIRWLEERGYLQPYGKVVDLGCGRGGWSYYAATIRKVQEVRGYTK
GGPGHEEPMLVQSYGWNIVRLKSGVDVFHMAAEPCDTLLCDIGESSSSPE
VEETRTLRVLSMVGDWLEKRPGAFCIKVLCPYTSTMMETMERLQRRHGGG
LVRVPLCRNSTHEMYWVSGAKSNIIKSVSTTSQLLLGRMDGPRRPVKYEE
DVNLGSGTR

Ligand information

• Ligand ID: AT9
• InChI: InChI=1S/C11H17FN5O13P3/c1-11(12)6(18)4(2-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(11)17-3-14-5-7(17)15-10(13)16-8(5)19/h3-4,6,9,18H,2H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t4-,6-,9-,11-/m1/s1
• InChIKey: GFEXCNGIPRYQFE-GITKWUPZSA-N
• SMILES:
  CACTVS 3.385: C[C@@]1(F)[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N
  OpenEye OEToolkits 2.0.7: CC1(C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F
  CACTVS 3.385: C[C]1(F)[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N
  OpenEye OEToolkits 2.0.7: C[C@]1([C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F
• Formula: C11 H17 F N5 O13 P3
• Name: [[(2R,3R,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate;
  AT-9010
• ChEMBL: CHEMBL1630001
• ZINC: ZINC000066258646
• PDB chain: 8pem Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pem Crystal structure of Zika Methyltransferase in complex with AT-9010 and SAH
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): L22 N23 F30 K34 S156 S157 S158 S221
• Binding residue (residue number reindexed from 1): L11 N12 F19 K23 S145 S146 S147 S210
• Annotation score: 2

External links

• PDB: RCSB:8pem, PDBe:8pem, PDBj:8pem
• PDBsum: 8pem
• UniProt: Q32ZE1|POLG_ZIKV Genome polyprotein