Structure of PDB 5ef7 Chain B Binding Site BS01

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 A 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)		T777 T780 N784
Binding residue
(residue number reindexed from 1)		T335 T338 N342
Annotation score1
Binding affinityMOAD: Ki=1nM
Enzymatic activity
Enzyme Commision number 3.5.1.98: histone deacetylase.
External links