Structure of PDB 4dw4 Chain A Binding Site BS01

Receptor Information

>4dw4 Chain A (length=161) Species: 268305 (Bovine viral diarrhea virus 1-CP7)

ENITQWNLQDNGTEGIQRAMFQRGVNRSLHGIWPEKICTGVPSHLATDTE
LKAIHGMMDASEKTNYTCCRLQRHEWNKHGWCNWYNIEPWILLMNKTQAN
LTEGQPLRECAVTCRYDRDSDLNVVTQARDSPTPLTGCKKGKNFSFAGIL
VQGPCNFEIAV

Ligand information

• Ligand ID: U5P
• InChI: InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
• InChIKey: DJJCXFVJDGTHFX-XVFCMESISA-N
• SMILES:
  ACDLabs 10.04: O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O
  CACTVS 3.341: O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
  OpenEye OEToolkits 1.5.0: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
  OpenEye OEToolkits 1.5.0: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
  CACTVS 3.341: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
• Formula: C9 H13 N2 O9 P
• Name: URIDINE-5'-MONOPHOSPHATE
• ChEMBL: CHEMBL214393
• DrugBank: DB03685
• ZINC: ZINC000002123545
• PDB chain: 4dw4 Chain A Residue 1118

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4dw4 Crystal Structure of the Pestivirus Envelope Glycoprotein E(rns) and Mechanistic Analysis of Its Ribonuclease Activity.
• Resolution: 2.23 Å
• Binding residue (original residue number in PDB): W35 H76 E77 K80 H81 R131
• Binding residue (residue number reindexed from 1): W33 H74 E75 K78 H79 R129
• Annotation score: 2

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:4dw4, PDBe:4dw4, PDBj:4dw4
• PDBsum: 4dw4
• PubMed: 22579253
• UniProt: Q96662|POLG_BVDVC Genome polyprotein