Structure of PDB 5h4d Chain A Binding Site BS03

Receptor Information
>5h4d Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKLSLQDVAELIRARACQRVVVMVGAGISTPSGIPDFRSPGSGLYSNLQQ
YDLPYPEAIFELPFFFHNPKPFFTLAKELYPGNYKPNVTHYFLRLLHDKG
LLLRLYTQNIDGLERVSGIPASKLVEAHGTFASATCTVCQRPFPGEDIRA
DVMADRVPRCPVCTGVVKPDIVFFGEPLPQRFLLHVVDFPMADLLLILGT
SLEVEPFASLTEAVRSSVPRLLINRDLVGPLAWHPRSRDVAQLGDVVHGV
ESLVELLGWTEEMRDLVQRET
Ligand information
Ligand IDBBI
InChIInChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
InChIKeyIYIKLHRQXLHMJQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I
CACTVS 3.385CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3
ACDLabs 12.01Ic1cc(cc(I)c1OCCN(CC)CC)C(=O)c2c3ccccc3oc2CCCC
FormulaC25 H29 I2 N O3
Name(2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone
ChEMBLCHEMBL633
DrugBankDB01118
ZINCZINC000003830212
PDB chain5h4d 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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PDB5h4d Crystal structure of hSIRT3 in complex with a specific agonist Amiodarone hydrochloride
Resolution3.21 Å
Binding residue
(original residue number in PDB)		F157 R158 E177 F294
Binding residue
(residue number reindexed from 1)		F37 R38 E57 F174
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) P155 D156 F157 R158 N229 D231 H248
Catalytic site (residue number reindexed from 1) P35 D36 F37 R38 N109 D111 H128
Enzyme Commision number 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:5h4d, PDBe:5h4d, PDBj:5h4d
PDBsum5h4d
PubMed
UniProtQ9NTG7|SIR3_HUMAN NAD-dependent protein deacetylase sirtuin-3, mitochondrial (Gene Name=SIRT3)

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