Structure of PDB 9brx Chain AA Binding Site BS01

Receptor Information
>9brx Chain AA (length=316) 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]
MREVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHN
SHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQV
NGLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFC
ALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTT
LKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPP
AQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKG
PITDVFYKENSYTTTI
Ligand information
Ligand IDA1ASL
InChIInChI=1S/C14H15N5/c1-9-4-5-12(10(2)6-9)17-13-7-11(3)16-14-18-15-8-19(13)14/h4-8,17H,1-3H3
InChIKeyGVIZORPSBMMNBL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01
CACTVS 3.385		Cc1ccc(Nc2cc(C)nc3nncn23)c(C)c1
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)C)Nc2cc(nc3n2cnn3)C
FormulaC14 H15 N5
Name(4R)-N-(2,4-dimethylphenyl)-7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-5-amine
ChEMBL
DrugBank
ZINC
PDB chain9brx Chain AA Residue 401 [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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PDB9brx Fragment-Based Screen of SARS-CoV-2 Papain-like Protease (PLpro)
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V187 C192 G193 Q194 Q195 I222 C224
Binding residue
(residue number reindexed from 1)		V189 C194 G195 Q196 Q197 I224 C226
Annotation score1
External links
PDB RCSB:9brx, PDBe:9brx, PDBj:9brx
PDBsum9brx
PubMed39140055
UniProtP0DTC1|R1A_SARS2 Replicase polyprotein 1a

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