Structure of PDB 5slu Chain D Binding Site BS04

Receptor Information
>5slu Chain D (length=457) 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
ITREEAIRHVRAWIGFDVEGCTNLPLQLGFSTGVNLVAVPTPLMYKGLPW
NVVRIKIVQMLSDTLKNLSDRVVFVLWAHGFELTSMKYFVKIGPERTCCL
CDRRATCFSTASDTYACWHHSIGFDYVYNPFMIDVQQWGFTGNLQSNHDL
YCQVHGNAHVASCDAIMTRCLAVHECFVKRVDWTIEYPIIGDELKINAAC
RKVQHMVVKAALLADKFPVLHDIGNPKAIKCVPQADVEWKFYDAQPCSDK
AYKIEELFYSYHSDKFTDGVCLFWNCNVDRYPANSIVCRFDTRVLSNLNL
PGCDGGSLYVNKHAFHTPAFDKSAFVNLKQLPFFYYSDSPCESHGIDYVP
LKSATCITRCNLGGAVCRHHANEYRLYLDAYNMMISAGFSLWVYKQFDTY
NLWNTFT
Ligand information
Ligand IDUX1
InChIInChI=1S/C12H14FNO/c1-14-11(15)12(6-7-12)8-9-4-2-3-5-10(9)13/h2-5H,6-8H2,1H3,(H,14,15)
InChIKeyKIJYNTMPXZUXEI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CNC(=O)C1(CC1)Cc2ccccc2F
ACDLabs 12.01c1(c(cccc1)F)CC2(CC2)C(NC)=O
FormulaC12 H14 F N O
Name1-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
ChEMBL
DrugBank
ZINCZINC000335883577
PDB chain5slu 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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PDB5slu PanDDA analysis group deposition
Resolution2.09 Å
Binding residue
(original residue number in PDB)		I42 M57 T193
Binding residue
(residue number reindexed from 1)		I19 M34 T134
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:5slu, PDBe:5slu, PDBj:5slu
PDBsum5slu
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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