Structure of PDB 7gio Chain A Binding Site BS01

Receptor Information
>7gio 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 IDQI4
InChIInChI=1S/C18H14Cl2N2O/c1-11(12-6-7-15(19)16(20)8-12)18(23)22-17-10-21-9-13-4-2-3-5-14(13)17/h2-11H,1H3,(H,22,23)/t11-/m0/s1
InChIKeyMTMXPPBZDNZMGK-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 2.0.7CC(c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3
OpenEye OEToolkits 2.0.7C[C@@H](c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3
CACTVS 3.385C[CH](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
ACDLabs 12.01Clc1ccc(cc1Cl)C(C)C(=O)Nc1cncc2ccccc21
FormulaC18 H14 Cl2 N2 O
Name(2S)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)propanamide
ChEMBL
DrugBank
ZINC
PDB chain7gio Chain A Residue 404 [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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PDB7gio Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
Resolution2.035 Å
Binding residue
(original residue number in PDB)		H41 M49 F140 L141 C145 H163 M165 E166 D187 R188 Q189
Binding residue
(residue number reindexed from 1)		H41 M49 F140 L141 C145 H163 M165 E166 D187 R188 Q189
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:7gio, PDBe:7gio, PDBj:7gio
PDBsum7gio
PubMed37943932
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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