Structure of PDB 5sue Chain B Binding Site BS01

Receptor Information
>5sue Chain B (length=300) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNTVPFTSAPIEVTIGIDQYSFNVKENQPFHGIKDIPIGHVHVIHFQHAD
NSSMRYGYWFDCRMGNFYIQYDPKDGLYKMMEERDGAKFENIVHNFKERQ
MMVSYPKIDEDDTWYNLTEFVQMDKIRKIVRKDENQFSYVDSSMTTVQEN
ELSDPAHSLNYTVINFKSREAIRPGHEMEDFLDKSYYLNTVMLQGIFKNS
SNYFGELQFAFLNAMFFGNYGSSLQWHAMIELICSSATVPKHMLDKLDEI
LYYQIKTLPEQYSDILLNERVWNICLYSSFQKNSLHNTEKIMENKYPELL
Ligand information
Ligand IDWA8
InChIInChI=1S/C13H16N2O2/c1-3-8-14(9-4-2)13(17)11-15-10-6-5-7-12(15)16/h3-7,10H,1-2,8-9,11H2
InChIKeyZBQFMTQYENBQPV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		C=CCN(CC=C)C(=O)CN1C=CC=CC1=O
ACDLabs 12.01O=C(CN1C=CC=CC1=O)N(CC=C)CC=C
FormulaC13 H16 N2 O2
Name2-(2-oxopyridin-1(2H)-yl)-N,N-di(prop-2-en-1-yl)acetamide
ChEMBL
DrugBank
ZINCZINC000045000811
PDB chain5sue 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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PDB5sue Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		I17 Y20 S21 F22
Binding residue
(residue number reindexed from 1)		I17 Y20 S21 F22
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5sue, PDBe:5sue, PDBj:5sue
PDBsum5sue
PubMed36260741
UniProtP32357|AAR2_YEAST A1 cistron-splicing factor AAR2 (Gene Name=AAR2)

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