Structure of PDB 8bl0 Chain B Binding Site BS03

Receptor Information
>8bl0 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 IDQTI
InChIInChI=1S/C21H22FN3O4S3/c22-20-7-2-1-6-19(20)21-9-8-16(30-21)15-24-10-12-25(13-11-24)32(28,29)18-5-3-4-17(14-18)31(23,26)27/h1-9,14H,10-13,15H2,(H2,23,26,27)
InChIKeyWDLYMEBZGQFHSM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc(c(c1)c2ccc(s2)CN3CCN(CC3)S(=O)(=O)c4cccc(c4)S(=O)(=O)N)F
CACTVS 3.385N[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N2CCN(CC2)Cc3sc(cc3)c4ccccc4F
FormulaC21 H22 F N3 O4 S3
Name3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonylbenzenesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain8bl0 Chain B Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8bl0 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 L186 D187 W188
Binding residue
(residue number reindexed from 1)		A39 I47 P48 F50 F72 N100 V101 D102 L165 D166 W167
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:8bl0, PDBe:8bl0, PDBj:8bl0
PDBsum8bl0
PubMed
UniProtQ8N6T7|SIR6_HUMAN NAD-dependent protein deacylase sirtuin-6 (Gene Name=SIRT6)

[Back to BioLiP]