Structure of PDB 7n44 Chain A Binding Site BS01

Receptor Information
>7n44 Chain A (length=298) 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]
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICEDMLNP
NYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYK
FVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNI
DYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITV
NVLAWLYAAVINGDRWFLNFTTTLNDFNLVAMKYNYEPLTQDHVDILGPL
SAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS
Ligand information
Ligand ID06I
InChIInChI=1S/C25H18ClN5O4S/c1-14-22(29-13-36-14)12-35-19-6-15(5-17(26)8-19)20-7-16(21-10-28-25(34)30-23(21)32)11-31(24(20)33)18-3-2-4-27-9-18/h2-11,13H,12H2,1H3,(H2,28,30,32,34)
InChIKeyRJHJFSODWKKAIP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(ncs1)COc2cc(cc(c2)Cl)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O
CACTVS 3.385Cc1scnc1COc2cc(Cl)cc(c2)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O
ACDLabs 12.01O=C1NC=C(C(=O)N1)C=1C=C(C(=O)N(C=1)c1cccnc1)c1cc(cc(Cl)c1)OCc1ncsc1C
FormulaC25 H18 Cl N5 O4 S
Name5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
ChEMBLCHEMBL4863809
DrugBank
ZINC
PDB chain7n44 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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PDB7n44 Optimization of Triarylpyridinone Inhibitors of the Main Protease of SARS-CoV-2 to Low-Nanomolar Antiviral Potency.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		T25 T26 H41 M49 F140 L141 N142 G143 C145 H163 M165 E166 P168 D187 R188 Q189 T190 A191
Binding residue
(residue number reindexed from 1)		T25 T26 H41 M47 F138 L139 N140 G141 C143 H161 M163 E164 P166 D185 R186 Q187 T188 A189
Annotation score1
Binding affinityBindingDB: EC50=>40000nM,IC50=42nM
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:7n44, PDBe:7n44, PDBj:7n44
PDBsum7n44
PubMed34408808
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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