Structure of PDB 8a23 Chain A Binding Site BS01

Receptor Information
>8a23 Chain A (length=292) 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
NDFVSDADSTLIGDCATVHTANKWDLIISDMYDPKTKNKENDSKEGFFTY
ICGFIQQKLALGGSVAIKITEHSWNADLYKLMGHFAWWTAFVTNVNASSS
EAFLIGCNYLGKPREQIDGYVMHANYIFWRNTNPIQLSSYSLFDMSKFPL
KLRGTAVMSLKEGQINDMILSLLSKGRLIIRENNRVVISSDV
Ligand information
Ligand IDKW6
InChIInChI=1S/C22H19N5O4/c23-20-17-14(6-5-12-7-13-3-1-2-4-15(13)24-8-12)9-27(21(17)26-11-25-20)22-19(30)18(29)16(10-28)31-22/h1-4,7-9,11,16,18-19,22,28-30H,10H2,(H2,23,25,26)/t16-,18-,19-,22-/m1/s1
InChIKeyILUKGDRLISPDRN-WGQQHEPDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(cn2)C#Cc3cn(c4c3c(ncn4)N)C5C(C(C(O5)CO)O)O
CACTVS 3.385Nc1ncnc2n(cc(C#Cc3cnc4ccccc4c3)c12)[CH]5O[CH](CO)[CH](O)[CH]5O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(cn2)C#Cc3cn(c4c3c(ncn4)N)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O
CACTVS 3.385Nc1ncnc2n(cc(C#Cc3cnc4ccccc4c3)c12)[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O
FormulaC22 H19 N5 O4
Name(2R,3R,4S,5R)-2-[4-azanyl-5-(2-quinolin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
ChEMBL
DrugBank
ZINC
PDB chain8a23 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8a23 Crystal structure of SARS-CoV-2 nsp10/nsp16 methyltransferase in complex with TO383
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G73 D99 L100 D114 M131 Y132 D133 F149
Binding residue
(residue number reindexed from 1)		G73 D99 L100 D114 M131 Y132 D133 F147
Annotation score1
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:8a23, PDBe:8a23, PDBj:8a23
PDBsum8a23
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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