Structure of PDB 8skh Chain A Binding Site BS01

Receptor Information
>8skh Chain A (length=306) 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
SGVTFQ
Ligand information
Ligand IDA1W
InChIInChI=1S/C23H19ClN2O/c24-16-20(27)26-23(19-14-8-3-9-15-19)21(17-10-4-1-5-11-17)22(25-26)18-12-6-2-7-13-18/h1-15,21,23H,16H2/t21-,23-/m0/s1
InChIKeyKRLGZQHRFNNZBX-GMAHTHKFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385ClCC(=O)N1N=C([CH]([CH]1c2ccccc2)c3ccccc3)c4ccccc4
CACTVS 3.385ClCC(=O)N1N=C([C@@H]([C@@H]1c2ccccc2)c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2C(N(N=C2c3ccccc3)C(=O)CCl)c4ccccc4
ACDLabs 12.01O=C(CCl)N1N=C(c2ccccc2)C(C1c1ccccc1)c1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@H]2[C@@H](N(N=C2c3ccccc3)C(=O)CCl)c4ccccc4
FormulaC23 H19 Cl N2 O
Name2-chloro-1-[(4R,5R)-3,4,5-triphenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
ChEMBL
DrugBank
ZINC
PDB chain8skh 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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PDB8skh Discovery of Potent Pyrazoline-Based Covalent SARS-CoV-2 Main Protease Inhibitors.
Resolution1.882 Å
Binding residue
(original residue number in PDB)		T26 H41 M49 G143 C145 H164 M165 Q189
Binding residue
(residue number reindexed from 1)		T26 H41 M49 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:8skh, PDBe:8skh, PDBj:8skh
PDBsum8skh
PubMed37069799
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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