Structure of PDB 7gjz Chain A Binding Site BS01

Receptor Information
>7gjz 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 IDQRF
InChIInChI=1S/C26H23ClN4O3/c27-20-12-18(14-25(32)29-23-17-28-16-19-4-1-2-5-22(19)23)13-21(15-20)30-7-9-31(10-8-30)26(33)24-6-3-11-34-24/h1-6,11-13,15-17H,7-10,14H2,(H,29,32)
InChIKeyKIVBNAMDYXZGMT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1cc(CC(=O)Nc2cncc3ccccc23)cc(c1)N4CCN(CC4)C(=O)c5occc5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)N4CCN(CC4)C(=O)c5ccco5
ACDLabs 12.01O=C(N1CCN(CC1)c1cc(CC(=O)Nc2cncc3ccccc32)cc(Cl)c1)c1ccco1
FormulaC26 H23 Cl N4 O3
Name2-{3-chloro-5-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl}-N-(isoquinolin-4-yl)acetamide
ChEMBL
DrugBank
ZINC
PDB chain7gjz Chain A Residue 407 [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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PDB7gjz Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
Resolution1.65 Å
Binding residue
(original residue number in PDB)		H41 F140 L141 N142 C145 H163 M165 E166 P168 D187 R188 Q189 Q192
Binding residue
(residue number reindexed from 1)		H41 F140 L141 N142 C145 H163 M165 E166 P168 D187 R188 Q189 Q192
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:7gjz, PDBe:7gjz, PDBj:7gjz
PDBsum7gjz
PubMed37943932
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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