Structure of PDB 7eo7 Chain B Binding Site BS01

Receptor Information
>7eo7 Chain B (length=299) Species: 277944 (Human coronavirus NL63) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLKKMAQPSGCVERCVVRVCYGSTVLNGVWLGDTVTCPRHVIAPSTTVLI
DYDHAYSTMRLHNFSVSHNGVFLGVVGVTMHGSVLRIKVSQSNVHTPKHV
FKTLKPGDSFNILACYEGIASGVFGVNLRTNFTIKGSFINGACGSPGYNV
RNDGTVEFCYLHQIELGSGAHVGSDFTGSVYGNFDDQPSLQVESANLMLS
DNVVAFLYAALLNGCRWWLCSTRVNVDGFNEWAMANGYTSVSSVECYSIL
AAKTGVSVEQLLASIQHLHEGFGGKNILGYSSLCDEFTLAEVVKQMYGV
Ligand information
Ligand IDFNO
InChIInChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1
InChIKeyNEZONWMXZKDMKF-SNVBAGLBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=CCC(C1=CC(=O)c2c(ccc(c2C1=O)O)O)O)C
OpenEye OEToolkits 2.0.7CC(=CC[C@H](C1=CC(=O)c2c(ccc(c2C1=O)O)O)O)C
CACTVS 3.385CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
CACTVS 3.385CC(C)=CC[CH](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
FormulaC16 H16 O5
Name2-[(1R)-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphthalene-1,4-dione;
shikonin
ChEMBLCHEMBL9470
DrugBank
ZINCZINC000002015152
PDB chain7eo7 Chain B Residue 401 [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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PDB7eo7 Structure-Based Discovery and Structural Basis of a Novel Broad-Spectrum Natural Product against the Main Protease of Coronavirus.
Resolution2.24917 Å
Binding residue
(original residue number in PDB)		H41 T47 C144 Q164 D187 Q188 P189
Binding residue
(residue number reindexed from 1)		H40 T46 C143 Q163 D186 Q187 P188
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.19.12: ubiquitinyl hydrolase 1.
3.4.22.-
Gene Ontology
Molecular Function
GO:0008233 peptidase activity
Biological Process
GO:0019082 viral protein processing

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Molecular Function
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Biological Process
External links
PDB RCSB:7eo7, PDBe:7eo7, PDBj:7eo7
PDBsum7eo7
PubMed34586857
UniProtP0C6U6|R1A_CVHNL Replicase polyprotein 1a (Gene Name=1a)

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