Structure of PDB 7fk8 Chain B Binding Site BS01

Receptor Information
>7fk8 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 IDWAO
InChIInChI=1S/C10H9ClFN3O/c1-14-6-13-15(10(14)16)5-7-2-3-9(12)8(11)4-7/h2-4,6H,5H2,1H3
InChIKeyXYJULHJUPZIRQX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C=NN(Cc2ccc(F)c(Cl)c2)C1=O
ACDLabs 12.01Fc1ccc(cc1Cl)CN1N=CN(C)C1=O
OpenEye OEToolkits 2.0.7CN1C=NN(C1=O)Cc2ccc(c(c2)Cl)F
FormulaC10 H9 Cl F N3 O
Name2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
ChEMBL
DrugBank
ZINCZINC000195576655
PDB chain7fk8 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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PDB7fk8 Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		P5 T7 Y68 K88 F89 I92
Binding residue
(residue number reindexed from 1)		P5 T7 Y68 K88 F89 I92
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7fk8, PDBe:7fk8, PDBj:7fk8
PDBsum7fk8
PubMed36260741
UniProtP32357|AAR2_YEAST A1 cistron-splicing factor AAR2 (Gene Name=AAR2)

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