Structure of PDB 5een Chain B Binding Site BS02

Receptor Information
>5een Chain B (length=353) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPA
RLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTC
ALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAAL
TARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGA
FFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAR
EFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIIL
EGGYNLTSISESMSMCTSMLLGDSPPSLPLKTSATVSINNVLRAHAPFWS
SLR
Ligand information
Ligand ID5OG
InChIInChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+
InChIKeyNCNRHFGMJRPRSK-MDZDMXLPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(cc1)NS(=O)(=O)c2cccc(c2)C=CC(=O)NO
OpenEye OEToolkits 2.0.4c1ccc(cc1)NS(=O)(=O)c2cccc(c2)/C=C/C(=O)NO
CACTVS 3.385ONC(=O)\C=C\c1cccc(c1)[S](=O)(=O)Nc2ccccc2
CACTVS 3.385ONC(=O)C=Cc1cccc(c1)[S](=O)(=O)Nc2ccccc2
FormulaC15 H14 N2 O4 S
NameBelinostat
ChEMBLCHEMBL408513
DrugBankDB05015
ZINCZINC000003818726
PDB chain5een 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5een Histone deacetylase 6 structure and molecular basis of catalysis and inhibition.
Resolution1.861 Å
Binding residue
(original residue number in PDB)		P464 S531 H573 H574 F583 D612 H614 F643 L712 Y745
Binding residue
(residue number reindexed from 1)		P23 S90 H132 H133 F142 D171 H173 F202 L271 Y304
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.96,Ki=1.1nM
Enzymatic activity
Enzyme Commision number 3.5.1.98: histone deacetylase.
External links