Structure of PDB 5rh2 Chain A Binding Site BS01

Receptor Information
>5rh2 Chain A (length=304) 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
SGVT
Ligand information
Ligand IDUH7
InChIInChI=1S/C14H13ClN2O/c1-10-5-6-16-9-13(10)17-14(18)8-11-3-2-4-12(15)7-11/h2-7,9H,8H2,1H3,(H,17,18)
InChIKeyZROFBWFSOGSOQG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)Cc2cccc(c2)Cl
CACTVS 3.385Cc1ccncc1NC(=O)Cc2cccc(Cl)c2
ACDLabs 12.01N(C(Cc1cccc(c1)Cl)=O)c2cnccc2C
FormulaC14 H13 Cl N2 O
Name2-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)acetamide
ChEMBLCHEMBL4785977
DrugBank
ZINC
PDB chain5rh2 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5rh2 PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
Resolution1.827 Å
Binding residue
(original residue number in PDB)		H41 M49 F140 C145 H163 M165 E166 D187 Q189
Binding residue
(residue number reindexed from 1)		H41 M49 F140 C145 H163 M165 E166 D187 Q189
Annotation score1
Binding affinityBindingDB: IC50=13900nM
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: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:5rh2, PDBe:5rh2, PDBj:5rh2
PDBsum5rh2
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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