Structure of PDB 9brw Chain A Binding Site BS01
Receptor Information
>9brw Chain A (length=317) Species:
2697049
(Severe acute respiratory syndrome coronavirus 2) [
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REVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNS
HEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVN
GLTSIKWADNNSYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCA
LILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTL
KGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPA
QYELKHGTFTCASEYTGNYQSGHYKHITSKETLYCIDGALLTKSSEYKGP
ITDVFYKENSYTTTIKP
Ligand information
Ligand ID
A1ARL
InChI
InChI=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)
InChIKey
NCHJVZNFNABCPE-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.7
Cn1c2c(cn1)c(ncn2)Nc3ccccc3Cl
CACTVS 3.385
Cn1ncc2c(Nc3ccccc3Cl)ncnc12
ACDLabs 12.01
Clc1ccccc1Nc1ncnc2c1cnn2C
Formula
C12 H10 Cl N5
Name
N-(2-chlorophenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL
DrugBank
ZINC
PDB chain
9brw Chain A Residue 400 [
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Receptor-Ligand Complex Structure
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PDB
9brw
Fragment-Based Screen of SARS-CoV-2 Papain-like Protease (PLpro)
Resolution
2.5 Å
Binding residue
(original residue number in PDB)
L162 D164 P248 Y264 N267 Y268 Y273
Binding residue
(residue number reindexed from 1)
L163 D165 P249 Y265 N268 Y269 Y274
Annotation score
1
External links
PDB
RCSB:9brw
,
PDBe:9brw
,
PDBj:9brw
PDBsum
9brw
PubMed
39140055
UniProt
P0DTC1
|R1A_SARS2 Replicase polyprotein 1a
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