Structure of PDB 4ye2 Chain A Binding Site BS01

Receptor Information

>4ye2 Chain A (length=142) Species: 28875 (Rotavirus A)

ADDPNYFIGIKFRHIPYEYDVKIPHLTFGVLFISDNMIPDVVEIMKIMKK
ELFEMDITTSYTYMLSDGIYVANVSGVLATYFKMYNLFYKSQITFGQSRM
FIPHITLSFSNNKTVRIESTRLKISSIYLRKIKGDTVFDMSE

Ligand information

• Ligand ID: A2P
• InChI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
• InChIKey: AEOBEOJCBAYXBA-KQYNXXCUSA-N
• SMILES:
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O[P](O)(O)=O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)OP(=O)(O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O[P](O)(O)=O
  ACDLabs 10.04: O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)OP(=O)(O)O)N
• Formula: C10 H15 N5 O10 P2
• Name: ADENOSINE-2'-5'-DIPHOSPHATE
• ChEMBL: CHEMBL1161861
• DrugBank: DB02098
• ZINC: ZINC000004096223
• PDB chain: 4ye2 Chain A Residue 901

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ye2 Structural basis for 2'-5'-oligoadenylate binding and enzyme activity of a viral RNase L antagonist.
• Resolution: 3.098 Å
• Binding residue (original residue number in PDB): H718 L758 I762 R792 I795 H797 T799
• Binding residue (residue number reindexed from 1): H25 L65 I69 R99 I102 H104 T106
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 2.1.1.56: mRNA (guanine-N(7))-methyltransferase.
  2.7.7.50: mRNA guanylyltransferase.
  3.1.4.-

External links

• PDB: RCSB:4ye2, PDBe:4ye2, PDBj:4ye2
• PDBsum: 4ye2
• PubMed: 25878106
• UniProt: B3F2X4