Structure of PDB 7kol Chain A Binding Site BS01

Receptor Information
>7kol Chain A (length=308) 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]
VFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFY
VLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKW
ADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCN
KTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVM
YMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHG
TFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYK
ENSYTTTI
Ligand information
Ligand IDY96
InChIInChI=1S/C21H20N2O2/c1-14-10-11-16(13-22-25)12-20(14)21(24)23-15(2)18-9-5-7-17-6-3-4-8-19(17)18/h3-13,15,25H,1-2H3,(H,23,24)/b22-13+/t15-/m1/s1
InChIKeyUTAGJMUNTWRPTE-IKMPRTQCSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1c(ccc(\C=N\O)c1)C)NC(C)c2cccc3c2cccc3
CACTVS 3.385C[C@@H](NC(=O)c1cc(ccc1C)\C=N\O)c2cccc3ccccc23
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)NC(C)c2cccc3c2cccc3)C=NO
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)/C=N/O
CACTVS 3.385C[CH](NC(=O)c1cc(ccc1C)C=NO)c2cccc3ccccc23
FormulaC21 H20 N2 O2
Name5-[(E)-(hydroxyimino)methyl]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain7kol Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7kol The crystal structure of Papain-Like Protease of SARS CoV-2 in complex with PLP_Snyder496
Resolution2.58 Å
Binding residue
(original residue number in PDB)		G163 D164 E167 P248 Y264 Y268 Q269 T301
Binding residue
(residue number reindexed from 1)		G157 D158 E161 P242 Y258 Y262 Q263 T295
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:7kol, PDBe:7kol, PDBj:7kol
PDBsum7kol
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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