Structure of PDB 5slg Chain D Binding Site BS04

Receptor Information
>5slg 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 IDNZJ
InChIInChI=1S/C14H18N2O2/c1-10-3-2-4-12(9-10)14(18)16-7-5-11(6-8-16)13(15)17/h2-4,9,11H,5-8H2,1H3,(H2,15,17)
InChIKeyVSYPROQBASLXDK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N1(CCC(CC1)C(N)=O)C(c2cccc(c2)C)=O
CACTVS 3.385Cc1cccc(c1)C(=O)N2CCC(CC2)C(N)=O
OpenEye OEToolkits 2.0.6Cc1cccc(c1)C(=O)N2CCC(CC2)C(=O)N
FormulaC14 H18 N2 O2
Name1-(3-methylbenzene-1-carbonyl)piperidine-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000000255976
PDB chain5slg 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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PDB5slg PanDDA analysis group deposition
Resolution1.97 Å
Binding residue
(original residue number in PDB)		N334 A353 P355 N386 Y420 F426
Binding residue
(residue number reindexed from 1)		N277 A296 P298 N327 Y361 F367
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:5slg, PDBe:5slg, PDBj:5slg
PDBsum5slg
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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