Structure of PDB 8aov Chain E Binding Site BS02

Receptor Information
>8aov Chain E (length=446) Species: 371094 (Chikungunya virus strain S27-African prototype) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVYVDIDADSAFLKALQRAYPMFEVEPRQVTPNDHANARAFSHLAIKLIE
QEIDPDSTILDIGSAPARRMMSDRKYHCVCDPERLANYARKLASAAGKVL
DRNISGKIGDLQAVMAVPDTETPTFCLHTDVSCRQRADVAIYQDVYAVHA
PTSLYHQAIKGVRLAYWVGFDTTPFMYNAMAGAYPSYSTNWADEQVLKAK
NIGLCSTDLTEGRRGKLSIMRGKKLEPCDRVLFSVGSTLYPESRKLLKSW
HLPSVFHLKGKLSFTCRCDTVVSCEGYVVKRITMSPGLYGKTTGYAVTHH
ADGFLMCKTTDTVDGERVSFSVCTYVPATICDQMTGILATEVTPEDAQKL
LVGLNQTNTMKNYMIPVVAQAFSKWAKECRKDMEDEKLLGVRERTLTCCC
LWAFKKQKTHTVYKRPDTQSIQKVQAEFDSFSGLSIPLRTRIKWLL
Ligand information
Ligand IDGTP
InChIInChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O14 P3
NameGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL1233147
DrugBankDB04137
ZINCZINC000060094177
PDB chain8aov Chain E Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8aov Structural basis and dynamics of Chikungunya alphavirus RNA capping by nsP1 capping pores.
Resolution2.48 Å
Binding residue
(original residue number in PDB)		H37 R41 D152 Y154 F241 Y248 E250
Binding residue
(residue number reindexed from 1)		H35 R39 D144 Y146 F233 Y240 E242
Annotation score4
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:8aov, PDBe:8aov, PDBj:8aov
PDBsum8aov
PubMed36913573
UniProtQ8JUX6|POLN_CHIKS Polyprotein P1234

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