Structure of PDB 7h42 Chain A Binding Site BS01

Receptor Information
>7h42 Chain A (length=140) Species: 31704 (Coxsackievirus A16) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGAIYVGNYRVVNRHLATHNDWANLVWEDSSRDLLVSSTTAQGCDTIARC
DCQTGVYYCSSRRKHYPVSFSKPSLIFVEASEYYPARYQSHLMLAVGHSE
PGDCGGILRCQHGVVGIVSTGGNGLVGFADVRDLLWLDEE
Ligand information
Ligand IDWHD
InChIInChI=1S/C15H13FN2/c16-15-7-5-14(6-8-15)11-18-10-13-3-1-12(9-17)2-4-13/h1-8,18H,10-11H2
InChIKeyDLXXWXOFLPDGAD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CNCc2ccc(cc2)F)C#N
CACTVS 3.385Fc1ccc(CNCc2ccc(cc2)C#N)cc1
ACDLabs 12.01N#Cc2ccc(CNCc1ccc(cc1)F)cc2
FormulaC15 H13 F N2
Name4-({[(4-fluorophenyl)methyl]amino}methyl)benzonitrile
ChEMBL
DrugBank
ZINCZINC000000812223
PDB chain7h42 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7h42 Group deposition for crystallographic fragment screening of Coxsackievirus A16 (G-10) 2A protease
Resolution1.24 Å
Binding residue
(original residue number in PDB)		A86 S87 E88 Y89 Y90
Binding residue
(residue number reindexed from 1)		A80 S81 E82 Y83 Y84
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.48: RNA-directed RNA polymerase.
3.4.22.28: picornain 3C.
3.4.22.29: picornain 2A.
3.6.1.15: nucleoside-triphosphate phosphatase.
Gene Ontology
Molecular Function
GO:0008233 peptidase activity
Biological Process
GO:0006508 proteolysis
GO:0016032 viral process

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Molecular Function
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Biological Process
External links
PDB RCSB:7h42, PDBe:7h42, PDBj:7h42
PDBsum7h42
PubMed
UniProtQ65900|POLG_CX16G Genome polyprotein

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