Structure of PDB 8ak6 Chain A Binding Site BS03

Receptor Information
>8ak6 Chain A (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTAS
GIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRF
LVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGL
KATGRLCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTS
LQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLM
KHLGLEIPAWDGPRVLERALPPLPRPPTPKLE
Ligand information
Ligand ID08D
InChIInChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
InChIKeyJLKIGFTWXXRPMT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1onc(N[S](=O)(=O)c2ccc(N)cc2)c1
OpenEye OEToolkits 1.7.6Cc1cc(no1)NS(=O)(=O)c2ccc(cc2)N
ACDLabs 12.01O=S(=O)(Nc1noc(c1)C)c2ccc(N)cc2
FormulaC10 H11 N3 O3 S
NameSulfamethoxazole;
4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;
SMX;
SMZ
ChEMBLCHEMBL443
DrugBankDB01015
ZINCZINC000000089763
PDB chain8ak6 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ak6 Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen
Resolution1.98 Å
Binding residue
(original residue number in PDB)		I61 P62 F64 V70 F82 M157
Binding residue
(residue number reindexed from 1)		I52 P53 F55 V61 F73 M148
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:8ak6, PDBe:8ak6, PDBj:8ak6
PDBsum8ak6
PubMed
UniProtQ8N6T7|SIR6_HUMAN NAD-dependent protein deacylase sirtuin-6 (Gene Name=SIRT6)

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