Structure of PDB 8akg Chain B Binding Site BS03

Receptor Information
>8akg Chain B (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDF
RGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQN
VDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGR
LCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRP
SGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGL
EIPAWDGPRVLERALPPLPRPPTPKLE
Ligand information
Ligand IDI7B
InChIInChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)
InChIKeyIHJCXVZDYSXXFT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N)N
ACDLabs 10.04O=S(=O)(c1cc(c(cc1Cl)N)S(=O)(=O)N)N
CACTVS 3.341Nc1cc(Cl)c(cc1[S](N)(=O)=O)[S](N)(=O)=O
FormulaC6 H8 Cl N3 O4 S2
Name4-AMINO-6-CHLOROBENZENE-1,3-DISULFONAMIDE
ChEMBLCHEMBL266240
DrugBank
ZINCZINC000001530783
PDB chain8akg Chain B Residue 410 [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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PDB8akg Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen
Resolution1.82 Å
Binding residue
(original residue number in PDB)		A53 I61 P62 F64 F86 N114 V115 D116 M157
Binding residue
(residue number reindexed from 1)		A39 I47 P48 F50 F72 N100 V101 D102 M143
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:8akg, PDBe:8akg, PDBj:8akg
PDBsum8akg
PubMed
UniProtQ8N6T7|SIR6_HUMAN NAD-dependent protein deacylase sirtuin-6 (Gene Name=SIRT6)

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