Structure of PDB 7jrn Chain A Binding Site BS01

Receptor Information
>7jrn 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 IDTTT
InChIInChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1
InChIKeyUVERBUNNCOKGNZ-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)N
CACTVS 3.341C[CH](NC(=O)c1cc(N)ccc1C)c2cccc3ccccc23
OpenEye OEToolkits 1.5.0Cc1ccc(cc1C(=O)NC(C)c2cccc3c2cccc3)N
CACTVS 3.341C[C@@H](NC(=O)c1cc(N)ccc1C)c2cccc3ccccc23
ACDLabs 10.04O=C(c1cc(N)ccc1C)NC(c3c2ccccc2ccc3)C
FormulaC20 H20 N2 O
Name5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
ChEMBLCHEMBL549695
DrugBankDB08656
ZINCZINC000043012570
PDB chain7jrn Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7jrn Discovery of SARS-CoV-2 Papain-like Protease Inhibitors through a Combination of High-Throughput Screening and a FlipGFP-Based Reporter Assay.
Resolution2.48 Å
Binding residue
(original residue number in PDB)		L162 G163 D164 P248 Y264 Y268 Q269 T301
Binding residue
(residue number reindexed from 1)		L162 G163 D164 P248 Y264 Y268 Q269 T301
Annotation score1
Binding affinityBindingDB: IC50=1610nM,Kd=2700nM,EC50=27600nM
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:7jrn, PDBe:7jrn, PDBj:7jrn
PDBsum7jrn
PubMed34341772
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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