Structure of PDB 9brw Chain D Binding Site BS01

Receptor Information
>9brw Chain D (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]
TIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGK
TFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTS
IKWADNNSYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILA
YCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVE
AVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYEL
KHGTFTCASEYTGNYQSGHYKHITSKETLYCIDGALLTKSSEYKGPITDV
FYKENSYTTTIKPLEHHH
Ligand information
Ligand IDA1ARL
InChIInChI=1S/C12H10ClN5/c1-18-12-8(6-16-18)11(14-7-15-12)17-10-5-3-2-4-9(10)13/h2-7H,1H3,(H,14,15,17)
InChIKeyNCHJVZNFNABCPE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c2c(cn1)c(ncn2)Nc3ccccc3Cl
CACTVS 3.385Cn1ncc2c(Nc3ccccc3Cl)ncnc12
ACDLabs 12.01Clc1ccccc1Nc1ncnc2c1cnn2C
FormulaC12 H10 Cl N5
NameN-(2-chlorophenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL
DrugBank
ZINC
PDB chain9brw Chain D Residue 400 [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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PDB9brw Fragment-Based Screen of SARS-CoV-2 Papain-like Protease (PLpro)
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L162 D164 P247 P248 Y264 N267 Y268 Y273
Binding residue
(residue number reindexed from 1)		L159 D161 P244 P245 Y261 N264 Y265 Y270
Annotation score1
External links
PDB RCSB:9brw, PDBe:9brw, PDBj:9brw
PDBsum9brw
PubMed39140055
UniProtP0DTC1|R1A_SARS2 Replicase polyprotein 1a

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