Structure of PDB 7fk4 Chain B Binding Site BS01

Receptor Information
>7fk4 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 IDVNN
InChIInChI=1S/C11H16N2OS/c1-9-7-10(8-15-9)11(14)13-5-3-12(2)4-6-13/h7-8H,3-6H2,1-2H3
InChIKeySXUGOFSFLSCLEM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc1cc(cs1)C(=O)N1CCN(C)CC1
OpenEye OEToolkits 2.0.7Cc1cc(cs1)C(=O)N2CCN(CC2)C
CACTVS 3.385CN1CCN(CC1)C(=O)c2csc(C)c2
FormulaC11 H16 N2 O S
Name(4-methylpiperazin-1-yl)(5-methylthiophen-3-yl)methanone
ChEMBL
DrugBank
ZINCZINC000016580790
PDB chain7fk4 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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PDB7fk4 Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		S21 F22
Binding residue
(residue number reindexed from 1)		S21 F22
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7fk4, PDBe:7fk4, PDBj:7fk4
PDBsum7fk4
PubMed36260741
UniProtP32357|AAR2_YEAST A1 cistron-splicing factor AAR2 (Gene Name=AAR2)

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