Structure of PDB 8i2b Chain A Binding Site BS01

Receptor Information
>8i2b Chain A (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTA
SGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLR
FLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMG
LKATGRLCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGT
SLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRL
MKHLGLEIPAWDGPRVLERALPPLPRPPTPKLE
Ligand information
Ligand IDO5L
InChIInChI=1S/C22H18F3N3O3S/c23-22(24,25)18-11-13(1-10-19(18)32-17-8-6-16(26)7-9-17)12-31-28-21(30)15-4-2-14(3-5-15)20(27)29/h1-11H,12,26H2,(H2,27,29)(H,28,30)
InChIKeyGMAGLFSPJHGYAV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)N)C(=O)NOCc2ccc(c(c2)C(F)(F)F)Sc3ccc(cc3)N
CACTVS 3.385NC(=O)c1ccc(cc1)C(=O)NOCc2ccc(Sc3ccc(N)cc3)c(c2)C(F)(F)F
FormulaC22 H18 F3 N3 O3 S
NameN1-[[4-(4-aminophenyl)sulfanyl-3-(trifluoromethyl)phenyl]methoxy]benzene-1,4-dicarboxamide
ChEMBL
DrugBank
ZINC
PDB chain8i2b Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8i2b The SIRT6 in complex with inhibitor 7702
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I61 P62 F64 F82 N114 V115 D116
Binding residue
(residue number reindexed from 1)		I53 P54 F56 F74 N106 V107 D108
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:8i2b, PDBe:8i2b, PDBj:8i2b
PDBsum8i2b
PubMed
UniProtQ8N6T7|SIR6_HUMAN NAD-dependent protein deacylase sirtuin-6 (Gene Name=SIRT6)

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