Structure of PDB 5y2f Chain A Binding Site BS03

Receptor Information
>5y2f Chain A (length=297) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VNYAAGLSPYADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTG
AGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLE
RVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDT
VVGTMGLKATGRLCTVAKARGLRACRGELRDTILDWEDSLPDRDLALADE
ASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADL
RIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEP
Ligand information
Ligand ID8L9
InChIInChI=1S/C20H14BrCl2FN2O6S2/c1-10-4-17(24)16(21)9-18(10)26-34(31,32)19-3-2-13(8-15(19)20(27)28)25-33(29,30)14-6-11(22)5-12(23)7-14/h2-9,25-26H,1H3,(H,27,28)
InChIKeyMJYYUGUIBHEWRX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(F)c(Br)cc1N[S](=O)(=O)c2ccc(N[S](=O)(=O)c3cc(Cl)cc(Cl)c3)cc2C(O)=O
OpenEye OEToolkits 2.0.6Cc1cc(c(cc1NS(=O)(=O)c2ccc(cc2C(=O)O)NS(=O)(=O)c3cc(cc(c3)Cl)Cl)Br)F
FormulaC20 H14 Br Cl2 F N2 O6 S2
Name5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid
ChEMBLCHEMBL4440358
DrugBank
ZINC
PDB chain5y2f Chain A Residue 402 [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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PDB5y2f Identification of a cellularly active SIRT6 allosteric activator.
Resolution2.53 Å
Binding residue
(original residue number in PDB)		N2 F80 T83 F84 E85
Binding residue
(residue number reindexed from 1)		N2 F80 T83 F84 E85
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.15,Kd=7.0uM
BindingDB: EC50=5700nM
Enzymatic activity
Catalytic site (original residue number in PDB) P60 D61 F62 R63 N112 D114 H131
Catalytic site (residue number reindexed from 1) P60 D61 F62 R63 N112 D114 H131
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:5y2f, PDBe:5y2f, PDBj:5y2f
PDBsum5y2f
PubMed30374165
UniProtQ8N6T7|SIR6_HUMAN NAD-dependent protein deacylase sirtuin-6 (Gene Name=SIRT6)

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