Structure of PDB 4yoi Chain A Binding Site BS01

Receptor Information
>4yoi Chain A (length=306) 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
MGVVMQ
Ligand information
Ligand ID4F4
InChIInChI=1S/C24H19N5O2S2/c30-23(15-29-21-5-2-1-4-20(21)26-27-29)28(14-17-11-13-32-16-17)19-9-7-18(8-10-19)25-24(31)22-6-3-12-33-22/h1-13,16H,14-15H2,(H,25,31)
InChIKeyHQQZSZFMWLZVJI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2(ccc(NC(=O)c1cccs1)cc2)N(C(=O)Cn4c3c(cccc3)nn4)Cc5cscc5
OpenEye OEToolkits 1.9.2c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc4)NC(=O)c5cccs5
CACTVS 3.385O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(NC(=O)c5sccc5)cc4
FormulaC24 H19 N5 O2 S2
NameN-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}thiophene-2-carboxamide
ChEMBLCHEMBL3605584
DrugBank
ZINCZINC000142023201
PDB chain4yoi 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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PDB4yoi Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4-The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS).
Resolution1.82 Å
Binding residue
(original residue number in PDB)		S24 M25 H41 A46 L49 Y54 F143 L144 C145 C148 H166 M168 E169 D190 K191 Q192
Binding residue
(residue number reindexed from 1)		S24 M25 H41 A46 L49 Y54 F143 L144 C145 C148 H166 M168 E169 D190 K191 Q192
Annotation score1
Binding affinityMOAD: ic50=0.33uM
PDBbind-CN: -logKd/Ki=6.48,IC50=0.33uM
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 2.1.1.56: 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.-
3.6.4.12: DNA helicase.
3.6.4.13: RNA helicase.
4.6.1.-
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:4yoi, PDBe:4yoi, PDBj:4yoi
PDBsum4yoi
PubMed26190463
UniProtP0C6W3|R1AB_BCHK4 Replicase polyprotein 1ab (Gene Name=rep)

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