Structure of PDB 7sqe Chain A Binding Site BS01

Receptor Information
>7sqe Chain A (length=314) 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]
VRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHE
GKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGL
TSIKWADNNSYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALI
LAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKG
VEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQY
ELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPIT
DVFYKENSYTTTIK
Ligand information
Ligand IDJWX
InChIInChI=1S/C22H22N2/c1-16(19-12-7-9-17-8-3-4-10-20(17)19)24(2)15-18-14-23-22-13-6-5-11-21(18)22/h3-14,16,23H,15H2,1-2H3/t16-/m1/s1
InChIKeySKQKRKDBQBKZJK-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](N(C)Cc1c[nH]c2ccccc12)c3cccc4ccccc34
OpenEye OEToolkits 2.0.7CC(c1cccc2c1cccc2)N(C)Cc3c[nH]c4c3cccc4
OpenEye OEToolkits 2.0.7C[C@H](c1cccc2c1cccc2)N(C)Cc3c[nH]c4c3cccc4
CACTVS 3.385C[C@@H](N(C)Cc1c[nH]c2ccccc12)c3cccc4ccccc34
ACDLabs 12.01CC(c1cccc2ccccc21)N(C)Cc1c[NH]c2ccccc21
FormulaC22 H22 N2
Name(1R)-N-[(1H-indol-3-yl)methyl]-N-methyl-1-(naphthalen-1-yl)ethan-1-amine
ChEMBLCHEMBL5182315
DrugBank
ZINC
PDB chain7sqe Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7sqe Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with Jun9-84-3 inhibitor
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D164 E167 P248 Y264 Y268 Y273
Binding residue
(residue number reindexed from 1)		D163 E166 P247 Y263 Y267 Y272
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:7sqe, PDBe:7sqe, PDBj:7sqe
PDBsum7sqe
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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