Structure of PDB 8jcj Chain A Binding Site BS01

Receptor Information
>8jcj Chain A (length=302) 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]
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDML
NPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
SG
Ligand information
Ligand IDPBP
InChIInChI=1S/C8H6Br2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
InChIKeyFKJSFKCZZIXQIP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385BrCC(=O)c1ccc(Br)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)CBr)Br
ACDLabs 12.01C(C(c1ccc(cc1)Br)=O)Br
FormulaC8 H6 Br2 O
Namep-Bromophenacyl bromide
ChEMBLCHEMBL142826
DrugBank
ZINCZINC000000028146
PDB chain8jcj Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8jcj The crystal structure of SARS-CoV-2 main protease in complex with Compound 18
Resolution1.7 Å
Binding residue
(original residue number in PDB)		P39 H41 C145 H164 D187 R188
Binding residue
(residue number reindexed from 1)		P39 H41 C145 H164 D187 R188
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.50: mRNA guanylyltransferase.
3.4.19.12: ubiquitinyl hydrolase 1.
3.4.22.-
3.4.22.69: SARS coronavirus main proteinase.
Gene Ontology
Molecular Function
GO:0008233 peptidase activity
Biological Process
GO:0019082 viral protein processing

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Molecular Function
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Biological Process
External links
PDB RCSB:8jcj, PDBe:8jcj, PDBj:8jcj
PDBsum8jcj
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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