Structure of PDB 8aox Chain S Binding Site BS02

Receptor Information

>8aox Chain S (length=432) Species: 371094 (Chikungunya virus strain S27-African prototype)

PVYVDIDADSAFLKALQRAYPMFEVEPRQVTPNDHANARAFSHLAIKLIE
QEIDPDSTILDIGSAPARRMMSDRKYHCVCPMRSAEDPERLANYARKLAS
AAGKVLDRNISGKIGDLQAVMAVPDTETPTFCLHTDVSCRQRADVAIYQD
VYAVHAPTSLYHQAIKGVRLAYWVGFDTTPFMYNAMAGAYPSYSTNWADE
QVLKAKNIGLCSTDLTEGRRGKLSIMRGKKLEPCDRVLFSVGSTLYPESR
KLLKSWHLPSVFHLKGKLSTCRCDTVVSCEGYVVKRITMSPGLYGKTTGY
AVTHHADGFLMCKTTDTVDGERVSFSVCTYVPATICDQMTGILATEVTPE
DAQKLLVGLNQNTMKNYMIPVVAQAFSKWAKECRKDMEDEKLLGVRERTL
TCCCLWAFKKQKTHTVYKRPDTQSIQKVQAEF

Ligand information

• Ligand ID: SAM
• InChI: InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
• InChIKey: MEFKEPWMEQBLKI-FCKMPRQPSA-N
• SMILES:
  CACTVS 3.341: C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.5.0: C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
  CACTVS 3.341: C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.5.0: C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
  ACDLabs 10.04: [O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
• Formula: C15 H22 N6 O5 S
• Name: S-ADENOSYLMETHIONINE
• ChEMBL: CHEMBL1235831
• PDB chain: 8aox Chain S Residue 1002

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8aox Structural basis and dynamics of Chikungunya alphavirus RNA capping by nsP1 capping pores.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): G65 P83 S86 D89 R92 D138 Q151 D152
• Binding residue (residue number reindexed from 1): G63 P81 S84 D87 R90 D136 Q149 D150
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 2.1.1.-
  2.7.7.-
  2.7.7.19: polynucleotide adenylyltransferase.
  2.7.7.48: RNA-directed RNA polymerase.
  3.1.3.84: ADP-ribose 1''-phosphate phosphatase.
  3.4.22.-
  3.6.1.15: nucleoside-triphosphate phosphatase.
  3.6.1.74: mRNA 5'-phosphatase.
  3.6.4.13: RNA helicase.

Gene Ontology

Molecular Function

• GO:0003723 RNA binding
• GO:0008174 mRNA methyltransferase activity

Biological Process

• GO:0006396 RNA processing
• GO:0016556 mRNA modification

External links

• PDB: RCSB:8aox, PDBe:8aox, PDBj:8aox
• PDBsum: 8aox
• PubMed: 36913573
• UniProt: Q8JUX6|POLN_CHIKS Polyprotein P1234