Structure of PDB 5y95 Chain A Binding Site BS01

Receptor Information
>5y95 Chain A (length=80) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSSGSSGVHVEDALTYLDQVKIRFGSDPATYNGFLEIMKEFKSQSIDTPG
VIRRVSQLFHEHPDLIVGFNAFLPSGPSSG
Ligand information
Ligand ID8TL
InChIInChI=1S/C20H35N3O5S/c1-7-16-19(25)22-15(9-11-29-6)18(24)21(10-8-13(2)3)12-17(22)23(28-16)20(26)27-14(4)5/h13-17H,7-12H2,1-6H3/t15-,16+,17-/m0/s1
InChIKeyWWMMWXUYOOJAEO-BBWFWOEESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[CH]1ON([CH]2CN(CCC(C)C)C(=O)[CH](CCSC)N2C1=O)C(=O)OC(C)C
OpenEye OEToolkits 2.0.6CC[C@@H]1C(=O)N2[C@H](CN(C(=O)[C@@H]2CCSC)CCC(C)C)N(O1)C(=O)OC(C)C
OpenEye OEToolkits 2.0.6CCC1C(=O)N2C(CN(C(=O)C2CCSC)CCC(C)C)N(O1)C(=O)OC(C)C
CACTVS 3.385CC[C@H]1ON([C@H]2CN(CCC(C)C)C(=O)[C@H](CCSC)N2C1=O)C(=O)OC(C)C
FormulaC20 H35 N3 O5 S
Namepropan-2-yl (3R,6S,9aS)-3-ethyl-8-(3-methylbutyl)-6-(2-methylsulfanylethyl)-4,7-bis(oxidanylidene)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
ChEMBLCHEMBL4069005
DrugBank
ZINC
PDB chain5y95 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5y95 A mimetic of the mSin3-binding helix of NRSF/REST ameliorates abnormal pain behavior in chronic pain models.
ResolutionN/A
Binding residue
(original residue number in PDB)		A37 Y40 F65 T72 V79 F93
Binding residue
(residue number reindexed from 1)		A13 Y16 F41 T48 V55 F69
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003714 transcription corepressor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

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Molecular Function
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Biological Process
External links
PDB RCSB:5y95, PDBe:5y95, PDBj:5y95
PDBsum5y95
PubMed28927787
UniProtQ62141|SIN3B_MOUSE Paired amphipathic helix protein Sin3b (Gene Name=Sin3b)

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