Structure of PDB 7koj Chain A Binding Site BS01

Receptor Information
>7koj Chain A (length=313) 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
DVFYKENSYTTTI
Ligand information
Ligand IDY94
InChIInChI=1S/C24H25N3O2/c1-4-14-25-24(29)27-19-13-12-16(2)22(15-19)23(28)26-17(3)20-11-7-9-18-8-5-6-10-21(18)20/h4-13,15,17H,1,14H2,2-3H3,(H,26,28)(H2,25,27,29)/t17-/m1/s1
InChIKeyUPLVMSAQDITPGI-QGZVFWFLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)NC(=O)NCC=C
CACTVS 3.385C[CH](NC(=O)c1cc(NC(=O)NCC=C)ccc1C)c2cccc3ccccc23
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)NC(C)c2cccc3c2cccc3)NC(=O)NCC=C
CACTVS 3.385C[C@@H](NC(=O)c1cc(NC(=O)NCC=C)ccc1C)c2cccc3ccccc23
ACDLabs 12.01O=C(Nc1ccc(C)c(c1)C(NC(C)c2cccc3c2cccc3)=O)NC\C=C
FormulaC24 H25 N3 O2
Name2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-5-{[(prop-2-en-1-yl)carbamoyl]amino}benzamide
ChEMBL
DrugBank
ZINC
PDB chain7koj 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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PDB7koj The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder494
Resolution2.02 Å
Binding residue
(original residue number in PDB)		G163 D164 E167 P248 Y264 Y268 Q269 T301
Binding residue
(residue number reindexed from 1)		G162 D163 E166 P247 Y263 Y267 Q268 T300
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7koj, PDBe:7koj, PDBj:7koj
PDBsum7koj
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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