Structure of PDB 8tpc Chain A Binding Site BS01

Receptor Information
>8tpc 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 IDJJC
InChIInChI=1S/C27H23ClN4O4/c28-16-24(33)31-21-10-12-22(13-11-21)32(27(35)23-9-5-15-36-23)25(20-8-4-14-29-18-20)26(34)30-17-19-6-2-1-3-7-19/h1-15,18,25H,16-17H2,(H,30,34)(H,31,33)/t25-/m1/s1
InChIKeyYSIFEMHHDRFFOK-RUZDIDTESA-N
SMILES
SoftwareSMILES
CACTVS 3.385ClCC(=O)Nc1ccc(cc1)N([C@@H](C(=O)NCc2ccccc2)c3cccnc3)C(=O)c4occc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)[C@@H](c2cccnc2)N(c3ccc(cc3)NC(=O)CCl)C(=O)c4ccco4
ACDLabs 12.01O=C(N(C(c1cccnc1)C(=O)NCc1ccccc1)c1ccc(NC(=O)CCl)cc1)c1ccco1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)C(c2cccnc2)N(c3ccc(cc3)NC(=O)CCl)C(=O)c4ccco4
CACTVS 3.385ClCC(=O)Nc1ccc(cc1)N([CH](C(=O)NCc2ccccc2)c3cccnc3)C(=O)c4occc4
FormulaC27 H23 Cl N4 O4
NameN-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(2-chloroacetamido)phenyl]furan-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8tpc Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8tpc Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		T25 S46 M49 N142 G143 C145
Binding residue
(residue number reindexed from 1)		T25 S46 M49 N142 G143 C145
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:8tpc, PDBe:8tpc, PDBj:8tpc
PDBsum8tpc
PubMed38192109
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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