Structure of PDB 9brv Chain B Binding Site BS02

Receptor Information
>9brv Chain B (length=318) 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
NGLTSIKWADNNSYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFC
ALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTT
LKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPP
AQYELKHGTFTCASEYTGNYQSGHYKHITSKETLYCIDGALLTKSSEYKG
PITDVFYKENSYTTTIKP
Ligand information
Ligand IDA1ASK
InChIInChI=1S/C12H19N3S/c1-10-5-4-6-11(9-10)14-12(16)13-7-8-15(2)3/h4-6,9H,7-8H2,1-3H3,(H2,13,14,16)
InChIKeyUJWWMHIPDGVAFU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)CCNC(=S)Nc1cccc(C)c1
OpenEye OEToolkits 2.0.7Cc1cccc(c1)NC(=S)NCCN(C)C
ACDLabs 12.01S=C(Nc1cc(C)ccc1)NCCN(C)C
FormulaC12 H19 N3 S
NameN-[2-(dimethylamino)ethyl]-N'-(3-methylphenyl)thiourea
ChEMBL
DrugBank
ZINC
PDB chain9brv Chain A Residue 403 [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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PDB9brv Fragment-Based Screen of SARS-CoV-2 Papain-like Protease (PLpro)
Resolution2.6 Å
Binding residue
(original residue number in PDB)		D164 M208 P248 Y264
Binding residue
(residue number reindexed from 1)		D166 M210 P250 Y266
Annotation score1
External links
PDB RCSB:9brv, PDBe:9brv, PDBj:9brv
PDBsum9brv
PubMed39140055
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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