Structure of PDB 6qcd Chain A Binding Site BS03

Receptor Information
>6qcd 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 IDQUE
InChIInChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
InChIKeyREFJWTPEDVJJIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
OpenEye OEToolkits 1.5.0c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O
ACDLabs 10.04O=C1c3c(OC(=C1O)c2ccc(O)c(O)c2)cc(O)cc3O
FormulaC15 H10 O7
Name3,5,7,3',4'-PENTAHYDROXYFLAVONE;
QUERCETIN
ChEMBLCHEMBL50
DrugBankDB04216
ZINCZINC000003869685
PDB chain6qcd Chain A 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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PDB6qcd Structural basis for the activation and inhibition of Sirtuin 6 by quercetin and its derivatives.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		I61 P62 F64 V70 F82 F86 V115 M136 M157
Binding residue
(residue number reindexed from 1)		I52 P53 F55 V61 F73 F77 V106 M127 M148
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:6qcd, PDBe:6qcd, PDBj:6qcd
PDBsum6qcd
PubMed31844103
UniProtQ8N6T7|SIR6_HUMAN NAD-dependent protein deacylase sirtuin-6 (Gene Name=SIRT6)

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