Structure of PDB 5slu Chain D Binding Site BS05

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 607 [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)		T103 L105 L107 A119 P121 W159 F190 T193 S194 Y197
Binding residue
(residue number reindexed from 1)		T72 L74 L76 A88 P90 W100 F131 T134 S135 Y138
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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