Structure of PDB 7gc6 Chain A Binding Site BS01

Receptor Information
>7gc6 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 IDL8O
InChIInChI=1S/C18H19NO/c1-13-6-5-8-15(10-13)18-12-19(14(2)20)11-16-7-3-4-9-17(16)18/h3-10,18H,11-12H2,1-2H3/t18-/m1/s1
InChIKeyMQSDDXXCNVJVGH-GOSISDBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)N1C[CH](c2cccc(C)c2)c3ccccc3C1
CACTVS 3.385CC(=O)N1C[C@H](c2cccc(C)c2)c3ccccc3C1
OpenEye OEToolkits 2.0.7Cc1cccc(c1)[C@H]2CN(Cc3c2cccc3)C(=O)C
ACDLabs 12.01Cc1cccc(c1)C1CN(Cc2ccccc21)C(C)=O
OpenEye OEToolkits 2.0.7Cc1cccc(c1)C2CN(Cc3c2cccc3)C(=O)C
FormulaC18 H19 N O
Name1-[(4R)-4-(3-methylphenyl)-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
ChEMBL
DrugBank
ZINC
PDB chain7gc6 Chain A Residue 405 [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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PDB7gc6 Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
Resolution1.69 Å
Binding residue
(original residue number in PDB)		H41 M49 N142 G143 C145 H164 M165 D187
Binding residue
(residue number reindexed from 1)		H41 M49 N142 G143 C145 H164 M165 D187
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:7gc6, PDBe:7gc6, PDBj:7gc6
PDBsum7gc6
PubMed37943932
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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