Structure of PDB 4dw5 Chain A Binding Site BS02

Receptor Information

>4dw5 Chain A (length=158) Species: 268305 (Bovine viral diarrhea virus 1-CP7)

ENITQWNLQDNGTEGIQRAMFQRGVNRSLHGIWPEKICTGVPSHLATDTE
LKAIHGMMDASEKTNYTCCRLQRHEWNKHGWCNWYNIEPWILLMNKTQAN
LTEGPLRECAVTCRYDRDSDLNVVTQARDSPTPLTGCKKGKNFSFAGILV
QGPCNFEI

Ligand information

• Ligand ID: CSV
• InChI: InChI=1S/C18H24N5O12PS/c19-9-1-3-22(17(29)20-9)16-13(28)14(7(5-24)33-16)35-36(31,37)32-6-8-11(26)12(27)15(34-8)23-4-2-10(25)21-18(23)30/h1-4,7-8,11-16,24,26-28H,5-6H2,(H,31,37)(H2,19,20,29)(H,21,25,30)/t7-,8-,11-,12-,13-,14-,15-,16-,36+/m1/s1
• InChIKey: VZQLNJPTHATNOF-OXIRAOGTSA-N
• SMILES:
  CACTVS 3.370: NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O[P@](S)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@H]2O
  OpenEye OEToolkits 1.7.6: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)S)O
  OpenEye OEToolkits 1.7.6: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O[P@](=O)(OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)S)O
  CACTVS 3.370: NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O[P](S)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=O)NC4=O)[CH]2O
  ACDLabs 12.01: O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(S)OC4C(OC(N3C(=O)N=C(N)C=C3)C4O)CO
• Formula: C18 H24 N5 O12 P S
• PDB chain: 4dw5 Chain A Residue 1118

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4dw5 Crystal Structure of the Pestivirus Envelope Glycoprotein E(rns) and Mechanistic Analysis of Its Ribonuclease Activity.
• Resolution: 2.21 Å
• Binding residue (original residue number in PDB): N9 H32 A62 R72 Q129
• Binding residue (residue number reindexed from 1): N7 H30 A60 R70 Q126
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.7.48: RNA-directed RNA polymerase.
  3.4.21.113: pestivirus NS3 polyprotein peptidase.
  3.4.22.-
  3.6.1.15: nucleoside-triphosphate phosphatase.
  3.6.4.13: RNA helicase.
  4.6.1.19: ribonuclease T2.

Gene Ontology

Molecular Function

• GO:0003723 RNA binding
• GO:0033897 ribonuclease T2 activity

External links

• PDB: RCSB:4dw5, PDBe:4dw5, PDBj:4dw5
• PDBsum: 4dw5
• PubMed: 22579253
• UniProt: Q96662|POLG_BVDVC Genome polyprotein