Structure of PDB 7los Chain B Binding Site BS02

Receptor Information
>7los 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 IDY97
InChIInChI=1S/C28H34N4O2S/c1-18-6-7-22(32-24-14-29-15-24)13-26(18)28(33)31-19(2)20-4-3-5-21(12-20)27-9-8-25(35-27)16-30-23-10-11-34-17-23/h3-9,12-13,19,23-24,29-30,32H,10-11,14-17H2,1-2H3,(H,31,33)/t19-,23-/m1/s1
InChIKeyJZRRCGQQCZGHEA-AUSIDOKSSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[CH]5CCOC5)cc4
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)N[C@H](C)c2cccc(c2)c3ccc(s3)CN[C@@H]4CCOC4)NC5CNC5
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)NC(C)c2cccc(c2)c3ccc(s3)CNC4CCOC4)NC5CNC5
CACTVS 3.385C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[C@@H]5CCOC5)cc4
FormulaC28 H34 N4 O2 S
Name5-(azetidin-3-ylamino)-2-methyl-~{N}-[(1~{R})-1-[3-[5-[[[(3~{R})-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
ChEMBLCHEMBL5183892
DrugBank
ZINC
PDB chain7los Chain B Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7los 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)		L162 G163 D164 E167 P248 Y264 G266 Y268 Q269 T301
Binding residue
(residue number reindexed from 1)		L163 G164 D165 E168 P249 Y265 G267 Y269 Q270 T302
Annotation score1
Binding affinityBindingDB: Kd=1050nM,IC50=330nM
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:7los, PDBe:7los, PDBj:7los
PDBsum7los
PubMed33594371
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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