Structure of PDB 7gk6 Chain A Binding Site BS01

Receptor Information
>7gk6 Chain A (length=302) 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
SG
Ligand information
Ligand IDQTL
InChIInChI=1S/C19H16ClN3O/c20-14-6-5-12-7-8-22-18(16(12)9-14)19(24)23-17-11-21-10-13-3-1-2-4-15(13)17/h1-6,9-11,18,22H,7-8H2,(H,23,24)/t18-/m1/s1
InChIKeyRTYGDBGOBVKIGM-GOSISDBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccc2CCN[CH](C(=O)Nc3cncc4ccccc34)c2c1
CACTVS 3.385Clc1ccc2CCN[C@@H](C(=O)Nc3cncc4ccccc34)c2c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)C3c4cc(ccc4CCN3)Cl
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)[C@H]3c4cc(ccc4CCN3)Cl
ACDLabs 12.01Clc1ccc2CCNC(c2c1)C(=O)Nc1cncc2ccccc21
FormulaC19 H16 Cl N3 O
Name(1R)-7-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7gk6 Chain A Residue 408 [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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PDB7gk6 Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
Resolution1.98 Å
Binding residue
(original residue number in PDB)		M49 F140 L141 N142 H163 M165 E166 D187 Q189
Binding residue
(residue number reindexed from 1)		M49 F140 L141 N142 H163 M165 E166 D187 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:7gk6, PDBe:7gk6, PDBj:7gk6
PDBsum7gk6
PubMed37943932
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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