Structure of PDB 8g20 Chain A Binding Site BS01

Receptor Information
>8g20 Chain A (length=358) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIP
ARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYT
CALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAA
LTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDG
AFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIA
REFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLII
LEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAH
APFWSSLR
Ligand information
Ligand IDYJ5
InChIInChI=1S/C17H26N2O3/c1-3-5-7-16(20)19(12-6-4-2)13-14-8-10-15(11-9-14)17(21)18-22/h8-11,22H,3-7,12-13H2,1-2H3,(H,18,21)
InChIKeyRUZXVBRXLWFADZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)CCCC
ACDLabs 12.01
OpenEye OEToolkits 2.0.7		CCCCC(=O)N(CCCC)Cc1ccc(cc1)C(=O)NO
FormulaC17 H26 N2 O3
Name4-[(N-butylpentanamido)methyl]-N-hydroxybenzamide
ChEMBL
DrugBank
ZINC
PDB chain8g20 Chain A Residue 801 [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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PDB8g20 Development of First-in-Class Dual Sirt2/HDAC6 Inhibitors as Molecular Tools for Dual Inhibition of Tubulin Deacetylation.
Resolution1.766 Å
Binding residue
(original residue number in PDB)		S531 H573 H574 G582 F583 D612 H614 F643 Y745
Binding residue
(residue number reindexed from 1)		S91 H133 H134 G142 F143 D172 H174 F203 Y305
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links