Structure of PDB 5slo Chain D Binding Site BS04

Receptor Information
>5slo Chain D (length=450) 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]
PTHLSVDTKFKTEGLCVDIPGIPKDMTYRRLISMMGFKMNYQVNGYPNMF
ITREEAIRHVRAWIGFDVEGCHGTNLPLQLGFSTGVNLVAVPTPLMYKGL
PWNVVRIKIVQMLSDTLKNLSDRVVFVLWAHGFELTSMKYFVKIGPERTC
CLCDRRATCFSTASDTYACWHHSIGFDYVYNPFMIDVQQWGFTGNLQSNH
DLYCQVHGNAHVASCDAIMTRCLAVHECFVKRVDWTIEYPIIGDELKINA
ACRKVQHMVVKAALLADKFPVLHDIGNPKAIKCVPQADVEWKFYDAQPCS
DKAYKIEELFDGVCLFWNCNVDRYPANSIVCRFDTRVLSNLNLPGCDGGS
LYVNKHAFHTPAFDKSAFVNLKQLPFFYYSDSPCESHGIDYVPLKSATCI
TRCNLGGAVCRHHANEYRLYLDAYNMMISAGFSLWVYKQFDTYNLWNTFT
Ligand information
Ligand IDJJM
InChIInChI=1S/C13H13N5/c1-9-4-3-5-10(6-9)17-12-11-7-16-18(2)13(11)15-8-14-12/h3-8H,1-2H3,(H,14,15,17)
InChIKeyMLUHWTUFJZKUST-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cccc(c1)Nc2c3cnn(c3ncn2)C
ACDLabs 12.01c32c(Nc1cccc(C)c1)ncnc2n(nc3)C
CACTVS 3.385Cn1ncc2c(Nc3cccc(C)c3)ncnc12
FormulaC13 H13 N5
Name1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL1613442
DrugBank
ZINCZINC000001298979
PDB chain5slo Chain D Residue 606 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5slo PanDDA analysis group deposition
Resolution1.829 Å
Binding residue
(original residue number in PDB)		N334 P355 N386
Binding residue
(residue number reindexed from 1)		N277 P298 N318
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:0000175 3'-5'-RNA exonuclease activity
GO:0004482 mRNA 5'-cap (guanine-N7-)-methyltransferase activity
GO:0004532 RNA exonuclease activity
GO:0008168 methyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:5slo, PDBe:5slo, PDBj:5slo
PDBsum5slo
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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