Structure of PDB 7qcj Chain A Binding Site BS01

Receptor Information
>7qcj Chain A (length=315) 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]
EVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSH
EGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNG
LTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCAL
ILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLK
GVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQ
YELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPI
TDVFYKENSYTTTIK
Ligand information
Ligand IDA4O
InChIInChI=1S/C8H9N3O2S/c9-8(14)11-10-4-5-1-2-6(12)3-7(5)13/h1-4,12-13H,(H3,9,11,14)/b10-4+
InChIKeyDZTQPWJXTVXKJK-ONNFQVAWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=S)NN=Cc1ccc(O)cc1O
OpenEye OEToolkits 2.0.7c1cc(c(cc1O)O)C=NNC(=S)N
OpenEye OEToolkits 2.0.7c1cc(c(cc1O)O)/C=N/NC(=S)N
CACTVS 3.385NC(=S)N/N=C/c1ccc(O)cc1O
FormulaC8 H9 N3 O2 S
NameN-(2,4-dihydroxybenzylidene)-thiosemicarbazone;
1-[(E)-[2,4-bis(oxidanyl)phenyl]methylideneamino]thiourea
ChEMBLCHEMBL243127
DrugBank
ZINCZINC000000130919
PDB chain7qcj Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7qcj Hydrazones and Thiosemicarbazones Targeting Protein-Protein-Interactions of SARS-CoV-2 Papain-like Protease.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		P59 R65 A68 T74 T75 D76 F79
Binding residue
(residue number reindexed from 1)		P59 R65 A68 T74 T75 D76 F79
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.56: mRNA (guanine-N(7))-methyltransferase.
2.1.1.57: methyltransferase cap1.
2.7.7.48: RNA-directed RNA polymerase.
2.7.7.50: mRNA guanylyltransferase.
3.1.13.-
3.4.19.12: ubiquitinyl hydrolase 1.
3.4.22.-
3.4.22.69: SARS coronavirus main proteinase.
3.6.4.12: DNA helicase.
3.6.4.13: RNA helicase.
4.6.1.-
Gene Ontology
Molecular Function
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:7qcj, PDBe:7qcj, PDBj:7qcj
PDBsum7qcj
PubMed35480391
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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