Structure of PDB 7tvs Chain A Binding Site BS01

Receptor Information
>7tvs Chain A (length=301) Species: 2901879 (Severe acute respiratory syndrome coronavirus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDML
NPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRHNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
S
Ligand information
Ligand IDXNJ
InChIInChI=1S/C27H28N6OS/c1-19-4-9-23(15-24(19)31-27-32-25(18-35-27)22-3-2-10-29-16-22)30-26(34)21-7-5-20(6-8-21)17-33-13-11-28-12-14-33/h2-10,15-16,18,28H,11-14,17H2,1H3,(H,30,34)(H,31,32)
InChIKeyLBWSNUMFQJZFGI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc4scc(n4)c5cccnc5
ACDLabs 12.01C1N(CCNC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(c3)Nc4scc(n4)c5cccnc5
OpenEye OEToolkits 2.0.7Cc1ccc(cc1Nc2nc(cs2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCNCC5
FormulaC27 H28 N6 O S
NameN-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)-4-[(piperazin-1-yl)methyl]benzamide;
demethylated masitinib
ChEMBL
DrugBank
ZINC
PDB chain7tvs Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7tvs The Crystal Structure of SARS-CoV-2 Omicron Mpro (P132H) in complex with demethylated analog of masitinib
Resolution1.88613 Å
Binding residue
(original residue number in PDB)		T24 T25 H41 C44 F140 L141 N142 H163 H164 M165 E166
Binding residue
(residue number reindexed from 1)		T24 T25 H41 C44 F140 L141 N142 H163 H164 M165 E166
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:0008233 peptidase activity
Biological Process
GO:0019082 viral protein processing

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7tvs, PDBe:7tvs, PDBj:7tvs
PDBsum7tvs
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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