Structure of PDB 7l5d Chain A Binding Site BS01

Receptor Information
>7l5d Chain A (length=301) 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
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 chain7l5d 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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PDB7l5d Masitinib is a broad coronavirus 3CL inhibitor that blocks replication of SARS-CoV-2.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		T24 T25 H41 C44 S46 M49 F140 L141 N142 C145 H163 H164 M165 E166
Binding residue
(residue number reindexed from 1)		T24 T25 H41 C44 S46 M49 F140 L141 N142 C145 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
View graph for
Biological Process
External links
PDB RCSB:7l5d, PDBe:7l5d, PDBj:7l5d
PDBsum7l5d
PubMed34285133
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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