Structure of PDB 6xvg Chain A Binding Site BS03

Receptor Information
>6xvg Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPD
FRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQ
NVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATG
RLCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIR
PSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLG
LEIPAWDGPRVLERALPPLPRPPTPKLE
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 chain6xvg Chain A Residue 404 [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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PDB6xvg Binding site for activator MDL-801 on SIRT6.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		P62 F64 F82 V115 M157 W188
Binding residue
(residue number reindexed from 1)		P49 F51 F69 V102 M144 W168
Annotation score1
Binding affinityBindingDB: EC50=5700nM
Enzymatic activity
Catalytic site (original residue number in PDB) P62 D63 F64 R65 N114 D116 H133
Catalytic site (residue number reindexed from 1) P49 D50 F51 R52 N101 D103 H120
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:6xvg, PDBe:6xvg, PDBj:6xvg
PDBsum6xvg
PubMed33649599
UniProtQ8N6T7|SIR6_HUMAN NAD-dependent protein deacylase sirtuin-6 (Gene Name=SIRT6)

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