Structure of PDB 8akd Chain A Binding Site BS03

Receptor Information
>8akd 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 IDHIC
InChIInChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyBRMWTNUJHUMWMS-LURJTMIESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cn1cc(nc1)CC(C(=O)O)N
CACTVS 3.341Cn1cnc(C[CH](N)C(O)=O)c1
OpenEye OEToolkits 1.5.0Cn1cc(nc1)C[C@@H](C(=O)O)N
CACTVS 3.341Cn1cnc(C[C@H](N)C(O)=O)c1
ACDLabs 10.04O=C(O)C(N)Cc1ncn(c1)C
FormulaC7 H11 N3 O2
Name4-METHYL-HISTIDINE
ChEMBLCHEMBL1233327
DrugBankDB04151
ZINCZINC000002563973
PDB chain8akd Chain A Residue 403 [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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PDB8akd Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen
Resolution1.76 Å
Binding residue
(original residue number in PDB)		H133 L192 R220
Binding residue
(residue number reindexed from 1)		H124 L176 R204
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:8akd, PDBe:8akd, PDBj:8akd
PDBsum8akd
PubMed
UniProtQ8N6T7|SIR6_HUMAN NAD-dependent protein deacylase sirtuin-6 (Gene Name=SIRT6)

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