Structure of PDB 8bwu Chain A Binding Site BS01

Receptor Information
>8bwu Chain A (length=261) Species: 9606,2697049 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLPAHLRLQPIYWSRDDVAQWLKWAENEFSLRPIDSNTFEMNGKALLLLT
KEDFRYRSPHSGDELYELLQHILKQPAAGDELKINAACRKVQHMVVKAAL
LADKFPVLHDIGNPKAIKCVPQADVEWKFYDAQPCSDKAYKIEELFYSYA
THSDKFTDGVCLFWNCNVDRYPANSIVCRFSAFVNLKQLPFFYYSDSPCE
SHVPLKSATCITRCNLGGAVCRHHANEYRLYLDAYNMMISAGFSLWVYKQ
FDTYNLWNTFT
Ligand information
Ligand ID6NR
InChIInChI=1S/C16H20N6O5S/c17-3-7-4-22(14-10(7)13(19)20-6-21-14)15-12(24)11(23)9(27-15)5-28-2-1-8(18)16(25)26/h4,6,8-9,11-12,15,23-24H,1-2,5,18H2,(H,25,26)(H2,19,20,21)/t8-,9+,11+,12+,15+/m0/s1
InChIKeyXLTWYAYAFLGUEQ-OPYVMVOTSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#N)c3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 2.0.4c1c(c2c(ncnc2n1C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N)C#N
CACTVS 3.385N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cc(C#N)c3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 2.0.4c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N)C#N
FormulaC16 H20 N6 O5 S
Name(2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid
ChEMBLCHEMBL4588797
DrugBank
ZINCZINC000584904932
PDB chain8bwu Chain A Residue 601 [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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PDB8bwu Crystal structure of SARS-CoV-2 nsp14 methyltransferase domain in complex with the SS148 inhibitor
Resolution2.36 Å
Binding residue
(original residue number in PDB)		G333 P335 D352 A353 L366 F367 Y368 W385 C387 N388
Binding residue
(residue number reindexed from 1)		G112 P114 D131 A132 L145 F146 Y147 W164 C166 N167
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:0004482 mRNA 5'-cap (guanine-N7-)-methyltransferase activity
GO:0004532 RNA exonuclease activity
GO:0008168 methyltransferase activity
GO:0043565 sequence-specific DNA binding

View graph for
Molecular Function
External links
PDB RCSB:8bwu, PDBe:8bwu, PDBj:8bwu
PDBsum8bwu
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep);
P41212|ETV6_HUMAN Transcription factor ETV6 (Gene Name=ETV6)

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