Structure of PDB 6nr0 Chain B Binding Site BS01

Receptor Information
>6nr0 Chain B (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDN
LEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLK
DKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPL
SWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDL
LLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSGLGGGMDFDSKKA
YRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQ
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain6nr0 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6nr0 A Glycoconjugated SIRT2 Inhibitor with Aqueous Solubility Allows Structure-Based Design of SIRT2 Inhibitors.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		C195 C200 C221
Binding residue
(residue number reindexed from 1)		C139 C144 C165
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) P94 D95 F96 R97 N168 D170 H187
Catalytic site (residue number reindexed from 1) P38 D39 F40 R41 N112 D114 H131
Enzyme Commision number 2.3.1.-
2.3.1.286: protein acetyllysine N-acetyltransferase.
Gene Ontology
Molecular Function
GO:0017136 NAD-dependent histone deacetylase activity
GO:0051287 NAD binding
GO:0070403 NAD+ binding

View graph for
Molecular Function
External links
PDB RCSB:6nr0, PDBe:6nr0, PDBj:6nr0
PDBsum6nr0
PubMed31373792
UniProtQ8IXJ6|SIR2_HUMAN NAD-dependent protein deacetylase sirtuin-2 (Gene Name=SIRT2)

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