Structure of PDB 8ak9 Chain A Binding Site BS03

Receptor Information
>8ak9 Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIDPFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGIS
TASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGL
LRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGT
MGLKATGRLCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITL
GTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMT
RLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLE
Ligand information
Ligand IDISN
InChIInChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)
InChIKeyJXDYKVIHCLTXOP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C1Nc2ccccc2C1=O
ACDLabs 10.04O=C2c1ccccc1NC2=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=O)C(=O)N2
FormulaC8 H5 N O2
NameISATIN
ChEMBLCHEMBL326294
DrugBankDB02095
ZINCZINC000002047514
PDB chain8ak9 Chain A Residue 409 [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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PDB8ak9 Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen
Resolution1.95 Å
Binding residue
(original residue number in PDB)		I8 F64 F82
Binding residue
(residue number reindexed from 1)		I2 F58 F76
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.-
2.3.1.286: protein acetyllysine N-acetyltransferase.
2.4.2.-
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:8ak9, PDBe:8ak9, PDBj:8ak9
PDBsum8ak9
PubMed
UniProtQ8N6T7|SIR6_HUMAN NAD-dependent protein deacylase sirtuin-6 (Gene Name=SIRT6)

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