Structure of PDB 7gol Chain A Binding Site BS01

Receptor Information
>7gol Chain A (length=182) Species: 42789 (enterovirus D68) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGPGFDFAQAIMKKNTVIARTEKGEFTMLGVYDRVAVIPTHASVGEIIYI
NDVETRVLDACALRDLTDTNLEITIVKLDRNQKFRDIRHFLPRCEDDYND
AVLSVHTSKFPNMYIPVGQVTNYGFLNLGGTPTHRILMYNFPTRAGQCGG
VVTTTGKVIGIHVGGNGAQGFAAMLLHSYFTD
Ligand information
Ligand IDU9R
InChIInChI=1S/C8H11N3O2S/c1-5-2-3-13-7(5)8(12)10-6-4-9-11-14-6/h4-5,7H,2-3H2,1H3,(H,10,12)/t5-,7+/m1/s1
InChIKeyOAYBAYPFIGUPDE-VDTYLAMSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1CCO[C@@H]1C(=O)Nc2cnns2
CACTVS 3.385C[CH]1CCO[CH]1C(=O)Nc2snnc2
OpenEye OEToolkits 2.0.7CC1CCOC1C(=O)Nc2cnns2
ACDLabs 12.01O=C(Nc1cnns1)C1OCCC1C
CACTVS 3.385C[C@@H]1CCO[C@@H]1C(=O)Nc2snnc2
FormulaC8 H11 N3 O2 S
Name(2S,3R)-3-methyl-N-(1,2,3-thiadiazol-5-yl)oxolane-2-carboxamide (non-preferred name)
ChEMBL
DrugBank
ZINCZINC000225578129
PDB chain7gol Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7gol PanDDA analysis group deposition
Resolution1.49 Å
Binding residue
(original residue number in PDB)		T142 R143 G164
Binding residue
(residue number reindexed from 1)		T143 R144 G165
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:0004197 cysteine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7gol, PDBe:7gol, PDBj:7gol
PDBsum7gol
PubMed
UniProtQ68T42|POLG_HED68 Genome polyprotein

[Back to BioLiP]