Structure of PDB 7t1d Chain B Binding Site BS02

Receptor Information
>7t1d Chain B (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSGLYDNLE
KYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDK
GLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSW
MKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLL
VMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGMIMGLGGGMD
FDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQS
Ligand information
Ligand IDE7K
InChIInChI=1S/C27H26N6S/c1-19-17-32(20(2)30-19)25-9-6-22-10-13-31(18-23(22)15-25)27-28-16-26(34-27)14-21-4-7-24(8-5-21)33-12-3-11-29-33/h3-9,11-12,15-17H,10,13-14,18H2,1-2H3
InChIKeyJRPPFSVORXBCPF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc1cn(c(C)n1)c1cc2CN(CCc2cc1)c1ncc(Cc2ccc(cc2)n2cccn2)s1
CACTVS 3.385Cc1cn(c(C)n1)c2ccc3CCN(Cc3c2)c4sc(Cc5ccc(cc5)n6cccn6)cn4
OpenEye OEToolkits 2.0.7Cc1cn(c(n1)C)c2ccc3c(c2)CN(CC3)c4ncc(s4)Cc5ccc(cc5)n6cccn6
FormulaC27 H26 N6 S
Name7-(2,4-dimethyl-1H-imidazol-1-yl)-2-(5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
ChEMBL
DrugBank
ZINC
PDB chain7t1d Chain B Residue 1010 [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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PDB7t1d An allosteric inhibitor of sirtuin 2 deacetylase activity exhibits broad-spectrum antiviral activity.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		F96 R97 F119 A135 Y139 P140 F143 I169 D170 F190 I232 F235
Binding residue
(residue number reindexed from 1)		F41 R42 F61 A77 Y81 P82 F85 I111 D112 F132 I174 F177
Annotation score1
Enzymatic activity
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:7t1d, PDBe:7t1d, PDBj:7t1d
PDBsum7t1d
PubMed37317966
UniProtQ8IXJ6|SIR2_HUMAN NAD-dependent protein deacetylase sirtuin-2 (Gene Name=SIRT2)

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