Structure of PDB 5mfz Chain A Binding Site BS03

Receptor Information
>5mfz 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 ID7M9
InChIInChI=1S/C21H14N2O/c24-19-12-11-14-6-1-2-7-15(14)20(19)21-18-10-5-13-23(18)17-9-4-3-8-16(17)22-21/h1-13,24H
InChIKeyIESKGGHNIDBTKX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)ccc(c2c3c4cccn4c5ccccc5n3)O
CACTVS 3.385Oc1ccc2ccccc2c1c3nc4ccccc4n5cccc35
FormulaC21 H14 N2 O
Name1-pyrrolo[1,2-a]quinoxalin-4-ylnaphthalen-2-ol
ChEMBL
DrugBank
ZINCZINC000584905388
PDB chain5mfz Chain A Residue 406 [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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PDB5mfz Structural Basis of Sirtuin 6 Activation by Synthetic Small Molecules.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		P62 F64 V70 W71 F86 V115
Binding residue
(residue number reindexed from 1)		P53 F55 V61 W62 F77 V106
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) P62 D63 F64 R65 N114 D116 H133
Catalytic site (residue number reindexed from 1) P53 D54 F55 R56 N105 D107 H124
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:5mfz, PDBe:5mfz, PDBj:5mfz
PDBsum5mfz
PubMed27990725
UniProtQ8N6T7|SIR6_HUMAN NAD-dependent protein deacylase sirtuin-6 (Gene Name=SIRT6)

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