Structure of PDB 5sls Chain D Binding Site BS04

Receptor Information
>5sls Chain D (length=459) 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
DKAYKIEELFYSYHSDKFTDGVCLFWNCNVDRYPANSIVCRFDTRVLSNL
NLPGCDGGSLYVNKHAFHTPAFDKSAFVNLKQLPFFYYSDSPCESHGIDY
VPLKSATCITRCNLGGAVCRHHANEYRLYLDAYNMMISAGFSLWVYKQFD
TYNLWNTFT
Ligand information
Ligand IDSZE
InChIInChI=1S/C10H12FN3O/c1-13-5-6-14(7-9(13)15)10-8(11)3-2-4-12-10/h2-4H,5-7H2,1H3
InChIKeyLOFSFVFRUNIULW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCN(CC1=O)c2c(cccn2)F
CACTVS 3.385CN1CCN(CC1=O)c2ncccc2F
OpenEye OEToolkits 2.0.7CN1CC[N@](CC1=O)c2c(cccn2)F
FormulaC10 H12 F N3 O
Name4-(3-fluoranylpyridin-2-yl)-1-methyl-piperazin-2-one;
4-(3-fluoropyridin-2-yl)-1-methylpiperazin-2-one
ChEMBL
DrugBank
ZINCZINC000267774015
PDB chain5sls 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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PDB5sls PanDDA analysis group deposition
Resolution2.29 Å
Binding residue
(original residue number in PDB)		K175 N176 S178 D179 R212 H228 P297 I299
Binding residue
(residue number reindexed from 1)		K118 N119 S121 D122 R155 H171 P240 I242
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:5sls, PDBe:5sls, PDBj:5sls
PDBsum5sls
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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