Structure of PDB 8sk4 Chain A Binding Site BS01

Receptor Information
>8sk4 Chain A (length=305) 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
SGVTF
Ligand information
Ligand IDI3R
InChIInChI=1S/C19H15ClN4O/c20-12-18(25)24-17(11-16(23-24)13-5-2-1-3-6-13)14-7-4-8-15-19(14)22-10-9-21-15/h1-10,17H,11-12H2/t17-/m1/s1
InChIKeyDGVUQOIRXYABFV-QGZVFWFLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2=NN(C(C2)c3cccc4c3nccn4)C(=O)CCl
CACTVS 3.385ClCC(=O)N1N=C(C[CH]1c2cccc3nccnc23)c4ccccc4
CACTVS 3.385ClCC(=O)N1N=C(C[C@@H]1c2cccc3nccnc23)c4ccccc4
ACDLabs 12.01O=C(CCl)N1N=C(CC1c1cccc2nccnc21)c1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2=NN([C@H](C2)c3cccc4c3nccn4)C(=O)CCl
FormulaC19 H15 Cl N4 O
Name2-chloro-1-[(5R)-3-phenyl-5-(quinoxalin-5-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
ChEMBLCHEMBL5287918
DrugBank
ZINCZINC000072314722
PDB chain8sk4 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8sk4 Discovery of Potent Pyrazoline-Based Covalent SARS-CoV-2 Main Protease Inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T25 M49 N142 G143 C145 H164 M165 Q189
Binding residue
(residue number reindexed from 1)		T25 M49 N142 G143 C145 H164 M165 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

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Molecular Function
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Biological Process
External links
PDB RCSB:8sk4, PDBe:8sk4, PDBj:8sk4
PDBsum8sk4
PubMed37069799
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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