Structure of PDB 7lmj Chain AAA Binding Site BS01

Receptor Information
>7lmj Chain AAA (length=306) Species: 694009 (Severe acute respiratory syndrome-related coronavirus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDML
NPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTI
TLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQC
SGVTFQ
Ligand information
Ligand IDY67
InChIInChI=1S/C26H20ClN5O2/c27-20-6-3-5-18(15-20)16-31(25(33)17-32-24-9-2-1-8-23(24)29-30-32)21-12-10-19(11-13-21)22-7-4-14-28-26(22)34/h1-15H,16-17H2,(H,28,34)
InChIKeyOMFBUEFMMHUWOX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nnn2CC(=O)N(Cc3cccc(c3)Cl)c4ccc(cc4)C5=CC=CNC5=O
CACTVS 3.385Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c4ccc(cc4)C5=CC=CNC5=O)c1
FormulaC26 H20 Cl N5 O2
Name2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(2-oxidanylidene-1~{H}-pyridin-3-yl)phenyl]ethanamide
ChEMBLCHEMBL5081793
DrugBank
ZINC
PDB chain7lmj Chain AAA Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7lmj Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
Resolution1.686 Å
Binding residue
(original residue number in PDB)		T25 H41 C44 T45 A46 M49 F140 L141 N142 C145 H163 M165 E166 D187 R188 Q189
Binding residue
(residue number reindexed from 1)		T25 H41 C44 T45 A46 M49 F140 L141 N142 C145 H163 M165 E166 D187 R188 Q189
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.50: mRNA guanylyltransferase.
3.4.19.12: ubiquitinyl hydrolase 1.
3.4.22.-
3.4.22.69: SARS coronavirus main proteinase.
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:7lmj, PDBe:7lmj, PDBj:7lmj
PDBsum7lmj
PubMed34347470
UniProtP0C6U8|R1A_SARS Replicase polyprotein 1a (Gene Name=1a)

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