Structure of PDB 5y4h Chain A Binding Site BS03

Receptor Information
>5y4h Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSLQDVAELIRARACQRVVVMVGAGISTPSGIPDQYDLPYPEAIFELPFF
FHNPKPFFTLAKELYPGNYKPNVTHYFLRLLHDKGLLLRLYTQNIDGLER
VSGIPASKLVEAHGTFASATCTVCQRPFPGEDIRADVMADRVPRCPVCTG
VVKPDIVFFGEPLPQRFLLHVVDFPMADLLLILGTSLEVEPFASLTEAVR
SSVPRLLINRDLVGPLAWHPRSRDVAQLGDVVHGVESLVELLGWTEEMRD
LVQRETG
Ligand information
Ligand ID8QF
InChIInChI=1S/C28H50O12S3/c1-17(8-7-12-26(2,3)4)19-9-10-20-18-14-23(38-41(29,30)31)22-15-24(39-42(32,33)34)25(40-43(35,36)37)16-28(22,6)21(18)11-13-27(19,20)5/h17-25H,7-16H2,1-6H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)/t17-,18+,19-,20-,21+,22-,23+,24+,25+,27-,28-/m1/s1
InChIKeyMNVNGGMQJFYHMK-NZLCMVQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H](CCCC(C)(C)C)[C@H]1CC[C@@H]2[C@@H]3C[C@H](O[S](O)(=O)=O)[C@H]4C[C@H](O[S](O)(=O)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O
CACTVS 3.385C[CH](CCCC(C)(C)C)[CH]1CC[CH]2[CH]3C[CH](O[S](O)(=O)=O)[CH]4C[CH](O[S](O)(=O)=O)[CH](C[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)=O
OpenEye OEToolkits 2.0.6C[C@H](CCCC(C)(C)C)[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C
OpenEye OEToolkits 2.0.6CC(CCCC(C)(C)C)C1CCC2C1(CCC3C2CC(C4C3(CC(C(C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C
FormulaC28 H50 O12 S3
Name
ChEMBL
DrugBank
ZINC
PDB chain5y4h Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5y4h Halistanol sulfates I and J, new SIRT1-3 inhibitory steroid sulfates from a marine sponge of the genus Halichondria
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Q300 R301 V307
Binding residue
(residue number reindexed from 1)		Q165 R166 V172
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) P155 D156 N229 D231 H248
Catalytic site (residue number reindexed from 1) P33 D34 N94 D96 H113
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:5y4h, PDBe:5y4h, PDBj:5y4h
PDBsum5y4h
PubMed29184120
UniProtQ9NTG7|SIR3_HUMAN NAD-dependent protein deacetylase sirtuin-3, mitochondrial (Gene Name=SIRT3)

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