Structure of PDB 2ynb Chain B Binding Site BS01

Receptor Information
>2ynb Chain B (length=302) Species: 694007 (Tylonycteris bat coronavirus HKU4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGLVKMSAPSGAVENCIVQVTCGSMTLNGLWLDNTVWCPRHIMCPADQLT
DPNYDALLISKTNHSFIVQKHIGAQANLRVVAHSMVGVLLKLTVDVANPS
TPAYTFSTVKPGASFSVLACYNGKPTGVFTVNLRHNSTIKGSFLCGSCGS
VGYTENGGVINFVYMHQMELSNGTHTGSSFDGVMYGAFEDKQTHQLQLTD
KYCTINVVAWLYAAVLNGCKWFVKPTRVGIVTYNEWALSNQFTEFVGTQS
IDMLAHRTGVSVEQMLAAIQSLHAGFQGKTILGQSTLEDEFTPDDVNMQV
MG
Ligand information
Ligand IDG85
InChIInChI=1S/C35H48N4O8/c1-5-45-30(40)17-16-27(21-26-18-19-36-31(26)41)37-32(42)28(20-24-12-8-6-9-13-24)38-33(43)29(23-47-35(2,3)4)39-34(44)46-22-25-14-10-7-11-15-25/h6-15,26-29H,5,16-23H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/t26-,27+,28-,29-/m0/s1
InChIKeyJRBUWNJDFCUWEM-CRNKYVSFSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)Cc3ccccc3)COC(C)(C)C
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](COC(C)(C)C)NC(=O)OCc3ccccc3
CACTVS 3.370CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](COC(C)(C)C)NC(=O)OCc3ccccc3
OpenEye OEToolkits 1.7.6CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)C(COC(C)(C)C)NC(=O)OCc3ccccc3
FormulaC35 H48 N4 O8
NameN-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
ChEMBL
DrugBank
ZINCZINC000098208926
PDB chain2ynb Chain B 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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PDB2ynb Inhibitor for the Main Protease of Coronavirus Hku4
Resolution1.96 Å
Binding residue
(original residue number in PDB)		M25 T26 H41 L49 F143 G146 C148 H166 Q167 M168 E169 L170 D190 K191 Q192 T193 Q195
Binding residue
(residue number reindexed from 1)		M25 T26 H41 L49 F143 G146 C148 H166 Q167 M168 E169 L170 D190 K191 Q192 T193 Q195
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H41 G146 C148
Catalytic site (residue number reindexed from 1) H41 G146 C148
Enzyme Commision number 2.7.7.50: mRNA guanylyltransferase.
3.4.19.12: ubiquitinyl hydrolase 1.
3.4.22.-
3.4.22.69: SARS coronavirus main proteinase.
Gene Ontology
Molecular Function
GO:0008233 peptidase activity
Biological Process
GO:0019082 viral protein processing

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:2ynb, PDBe:2ynb, PDBj:2ynb
PDBsum2ynb
PubMed
UniProtP0C6T4|R1A_BCHK4 Replicase polyprotein 1a (Gene Name=1a)

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