Structure of PDB 7lmi Chain AAA Binding Site BS01

Receptor Information
>7lmi 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 IDY6A
InChIInChI=1S/C22H18N6OS/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-9-10-30-15-16)19-7-5-17(6-8-19)18-11-23-24-12-18/h1-12,15H,13-14H2,(H,23,24)
InChIKeyPYVQFTGANJRGEP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc4)c5c[nH]nc5
CACTVS 3.385O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(cc4)c5c[nH]nc5
FormulaC22 H18 N6 O S
Name2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide
ChEMBLCHEMBL5092270
DrugBank
ZINC
PDB chain7lmi Chain AAA Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7lmi Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
Resolution1.707 Å
Binding residue
(original residue number in PDB)		H41 C44 T45 A46 M49 F140 L141 N142 C145 H163 M165 E166 R188 Q189
Binding residue
(residue number reindexed from 1)		H41 C44 T45 A46 M49 F140 L141 N142 C145 H163 M165 E166 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:7lmi, PDBe:7lmi, PDBj:7lmi
PDBsum7lmi
PubMed34347470
UniProtP0C6U8|R1A_SARS Replicase polyprotein 1a (Gene Name=1a)

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