Structure of PDB 7tel Chain A Binding Site BS01

Receptor Information
>7tel Chain A (length=302) 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
SG
Ligand information
Ligand IDI2N
InChIInChI=1S/C27H20ClFN4O/c28-22-9-18(10-23(29)12-22)16-33(24-7-5-19(6-8-24)26-15-31-17-32-26)27(34)11-21-14-30-13-20-3-1-2-4-25(20)21/h1-10,12-15,17H,11,16H2,(H,31,32)
InChIKeyHMZYKUVJCFLOFI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1cc(cc(Cl)c1)CN(c1ccc(cc1)c1c[NH]cn1)C(=O)Cc1cncc2ccccc21
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2CC(=O)N(Cc3cc(cc(c3)Cl)F)c4ccc(cc4)c5c[nH]cn5
CACTVS 3.385Fc1cc(Cl)cc(CN(C(=O)Cc2cncc3ccccc23)c4ccc(cc4)c5c[nH]cn5)c1
FormulaC27 H20 Cl F N4 O
NameN-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-4-yl)phenyl]-2-(isoquinolin-4-yl)acetamide
ChEMBL
DrugBank
ZINC
PDB chain7tel 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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PDB7tel SARS-CoV-2 3CL-protease inhibitors derived from ML300: investigation of P1 and replacements of the 1,2,3-benzotriazole
Resolution2.4 Å
Binding residue
(original residue number in PDB)		T25 H41 C44 M49 F140 L141 N142 C145 H163 M165 E166 D187 R188 Q189
Binding residue
(residue number reindexed from 1)		T25 H41 C44 M49 F140 L141 N142 C145 H163 M165 E166 D187 R188 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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7tel, PDBe:7tel, PDBj:7tel
PDBsum7tel
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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