Structure of PDB 7llz Chain B Binding Site BS01

Receptor Information
>7llz Chain B (length=316) 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]
SEVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNS
HEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVN
GLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCA
LILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTL
KGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPA
QYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGP
ITDVFYKENSYTTTIK
Ligand information
Ligand IDY61
InChIInChI=1S/C26H30N4O2S/c1-16-7-8-21(30-22-13-27-14-22)12-24(16)26(32)29-17(2)19-5-4-6-20(11-19)25-10-9-23(33-25)15-28-18(3)31/h4-12,17,22,27,30H,13-15H2,1-3H3,(H,28,31)(H,29,32)/t17-/m1/s1
InChIKeyXOTUFJPCITWJHW-QGZVFWFLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)NC(C)c2cccc(c2)c3ccc(s3)CNC(=O)C)NC4CNC4
CACTVS 3.385C[CH](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CNC(C)=O)cc4
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)N[C@H](C)c2cccc(c2)c3ccc(s3)CNC(=O)C)NC4CNC4
CACTVS 3.385C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CNC(C)=O)cc4
ACDLabs 12.01N(C(c1cc(ccc1C)NC2CNC2)=O)C(c3cc(ccc3)c4sc(cc4)CNC(C)=O)C
FormulaC26 H30 N4 O2 S
NameN-[(1R)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide
ChEMBLCHEMBL5085659
DrugBank
ZINC
PDB chain7llz Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7llz Potent, Novel SARS-CoV-2 PLpro Inhibitors Block Viral Replication in Monkey and Human Cell Cultures.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		G163 D164 E167 P248 Y264 Y268 Q269 T301
Binding residue
(residue number reindexed from 1)		G164 D165 E168 P249 Y265 Y269 Q270 T302
Annotation score1
Binding affinityBindingDB: IC50=370nM
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:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:7llz, PDBe:7llz, PDBj:7llz
PDBsum7llz
PubMed33594371
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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