Structure of PDB 5mf6 Chain B Binding Site BS03

Receptor Information
>5mf6 Chain B (length=275) 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
EIPAWDGPRVLERALPPLPRPPTPK
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 B Residue 408 [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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PDB5mf6 Structural Basis of Sirtuin 6 Activation by Synthetic Small Molecules.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		P62 F82 F86 M157
Binding residue
(residue number reindexed from 1)		P48 F68 F72 M143
Annotation score1
Binding affinityMOAD: Kd=38uM
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) P48 D49 F50 R51 N100 D102 H119
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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