Structure of PDB 8rvb Chain A Binding Site BS01

Receptor Information
>8rvb Chain A (length=298) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSQAWQPGVAMPNLYKMQRMLLEKCDLQNYGDSATLPKGIMMNVAKYTQL
CQYLNTLTLAVPYNMRVIHFGAGSDKGVAPGTAVLRQWLPTGTLLVDSDL
NDFVSDADSTLIGDCATVHTANKWDLIISDMYDPKTKNVTKENDSKEGFF
TYICGFIQQKLALGGSVAIKITEHSWNADLYKLMGHFAWWTAFVTNVNAS
SSEAFLIGCNYLGKPREQIDGYVMHANYIFWRNTNPIQLSSYSLFDMSKF
PLKLRGTAVMSLKEGQINDMILSLLSKGRLIIRENNRVVISSDVLVNN
Ligand information
Ligand IDA1H29
InChIInChI=1S/C14H18N8O3S/c15-12-9-13(17-5-16-12)22(6-18-9)14-11(24)10(23)8(25-14)4-26-2-1-7-3-19-21-20-7/h3,5-6,8,10-11,14,23-24H,1-2,4H2,(H2,15,16,17)(H,19,20,21)
InChIKeyWYIUJTAPUMGPDU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCc4c[nH]nn4)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCc4c[nH]nn4)[C@H](O)[C@@H]3O
OpenEye OEToolkits 2.0.7c1c(nn[nH]1)CCSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
OpenEye OEToolkits 2.0.7c1c(nn[nH]1)CCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
FormulaC14 H18 N8 O3 S
Name(2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[2-(1~{H}-1,2,3-triazol-4-yl)ethylsulfanylmethyl]oxolane-3,4-diol
ChEMBL
DrugBank
ZINC
PDB chain8rvb Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8rvb SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 8
Resolution1.95 Å
Binding residue
(original residue number in PDB)		N43 Y47 G71 G73 D99 L100 D114 C115 D130 M131 Y132 F149
Binding residue
(residue number reindexed from 1)		N43 Y47 G71 G73 D99 L100 D114 C115 D130 M131 Y132 F149
Annotation score3
Enzymatic activity
Enzyme Commision number 2.1.1.56: mRNA (guanine-N(7))-methyltransferase.
2.1.1.57: methyltransferase cap1.
2.7.7.48: RNA-directed RNA polymerase.
2.7.7.50: mRNA guanylyltransferase.
3.1.13.-
3.4.19.12: ubiquitinyl hydrolase 1.
3.4.22.-
3.4.22.69: SARS coronavirus main proteinase.
3.6.4.12: DNA helicase.
3.6.4.13: RNA helicase.
4.6.1.-
Gene Ontology
Molecular Function
GO:0004483 mRNA (nucleoside-2'-O-)-methyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:8rvb, PDBe:8rvb, PDBj:8rvb
PDBsum8rvb
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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