Structure of PDB 5mf6 Chain A Binding Site BS03

Receptor Information
>5mf6 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 ID7M2
InChIInChI=1S/C16H13N3/c1-2-7-14-13(6-1)18-16(12-5-3-9-17-11-12)15-8-4-10-19(14)15/h1-11,16,18H/t16-/m1/s1
InChIKeyBSOBGTYXYGHUTD-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N1[C@H](c2cccnc2)c3cccn3c4ccccc14
CACTVS 3.385N1[CH](c2cccnc2)c3cccn3c4ccccc14
OpenEye OEToolkits 2.0.6c1ccc-2c(c1)N[C@@H](c3n2ccc3)c4cccnc4
OpenEye OEToolkits 2.0.6c1ccc-2c(c1)NC(c3n2ccc3)c4cccnc4
FormulaC16 H13 N3
Name(4~{R})-4-pyridin-3-yl-4,5-dihydropyrrolo[1,2-a]quinoxaline
ChEMBL
DrugBank
ZINCZINC000000138103
PDB chain5mf6 Chain A Residue 410 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5mf6 Structural Basis of Sirtuin 6 Activation by Synthetic Small Molecules.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		I61 P62 F64 F86
Binding residue
(residue number reindexed from 1)		I52 P53 F55 F77
Annotation score1
Binding affinityMOAD: Kd=38uM
PDBbind-CN: -logKd/Ki=4.36,Kd=44uM
BindingDB: EC50=38000nM
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:5mf6, PDBe:5mf6, PDBj:5mf6
PDBsum5mf6
PubMed27990725
UniProtQ8N6T7|SIR6_HUMAN NAD-dependent protein deacylase sirtuin-6 (Gene Name=SIRT6)

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