Structure of PDB 5ef7 Chain B Binding Site BS03

Receptor Information
>5ef7 Chain B (length=356) 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
LEGGYNLTSISESMSMCTSMLLGDSPPSLDTPLKTSATVSINNVLRAHAP
FWSSLR
Ligand information
Ligand ID5OJ
InChIInChI=1S/C17H18N2O4/c20-11-10-19(15-4-2-1-3-5-15)16(21)12-13-6-8-14(9-7-13)17(22)18-23/h1-9,20,23H,10-12H2,(H,18,22)
InChIKeyRFAZNTABYJYOAR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(cc1)N(CCO)C(=O)Cc2ccc(cc2)C(=O)NO
CACTVS 3.385OCCN(C(=O)Cc1ccc(cc1)C(=O)NO)c2ccccc2
FormulaC17 H18 N2 O4
Name4-[2-[2-hydroxyethyl(phenyl)amino]-2-oxidanylidene-ethyl]-~{N}-oxidanyl-benzamide;
HPOB
ChEMBLCHEMBL4066043
DrugBank
ZINCZINC000143186542
PDB chain5ef7 Chain B Residue 804 [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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PDB5ef7 Histone deacetylase 6 structure and molecular basis of catalysis and inhibition.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S531 H574 G582 F583 H614 F643 D705 L712 Y745
Binding residue
(residue number reindexed from 1)		S91 H134 G142 F143 H174 F203 D265 L272 Y305
Annotation score1
Binding affinityMOAD: Ki=1nM
Enzymatic activity
Enzyme Commision number 3.5.1.98: histone deacetylase.
External links