Structure of PDB 8gtv Chain B Binding Site BS01

Receptor Information
>8gtv Chain B (length=300) 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
Ligand information
Ligand IDKAE
InChIInChI=1S/C25H26Cl2N4O3/c26-21-6-5-17(13-22(21)27)30-7-8-31(18(16-30)15-29-9-11-34-12-10-29)25(33)20-14-24(32)28-23-4-2-1-3-19(20)23/h1-6,13-14,18H,7-12,15-16H2,(H,28,32)/t18-/m0/s1
InChIKeyLBLGMVCPRZTJIF-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccc(cc1Cl)N2CCN([CH](CN3CCOCC3)C2)C(=O)C4=CC(=O)Nc5ccccc45
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=CC(=O)N2)C(=O)N3CCN(CC3CN4CCOCC4)c5ccc(c(c5)Cl)Cl
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=CC(=O)N2)C(=O)N3CCN(C[C@@H]3CN4CCOCC4)c5ccc(c(c5)Cl)Cl
CACTVS 3.385Clc1ccc(cc1Cl)N2CCN([C@@H](CN3CCOCC3)C2)C(=O)C4=CC(=O)Nc5ccccc45
FormulaC25 H26 Cl2 N4 O3
Name4-[(2~{S})-4-(3,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]carbonyl-1~{H}-quinolin-2-one
ChEMBL
DrugBank
ZINC
PDB chain8gtv Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8gtv Development of novel inhibitors against SARS-CoV-2 3CLpro
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H41 M49 F140 L141 N142 S144 C145 H163 E166 D187
Binding residue
(residue number reindexed from 1)		H41 M49 F140 L141 N142 S144 C145 H163 E166 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
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Biological Process
External links
PDB RCSB:8gtv, PDBe:8gtv, PDBj:8gtv
PDBsum8gtv
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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