Structure of PDB 5edu Chain B Binding Site BS03

Receptor Information
>5edu Chain B (length=723) Species: 9606,83333 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAA
TGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGK
LIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQ
EPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLIKNK
HMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKG
QPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAV
ALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAAS
GRQTVDAALAAAQTNAAASRTGLVYDQNMMNHCNLWDSHHPEVPQRILRI
MCRLEELGLAGRCLTLTPRPATEAELLTCHSAEYVGHLRATEKMKTRELH
RESSNFDSIYICPSTFACAQLATGAACRLVEAVLSGEVLNGAAVVRPPGH
HAEQDAACGFCFFNSVAVAARHAQTISGHALRILIVDWDVHHGNGTQHMF
EDDPSVLYVSLHRYDHGTFFPMGDEGASSQIGRAAGTGFTVNVAWNGPRM
GDADYLAAWHRLVLPIAYEFNPELVLVSAGFDAARGDPLGGCQVSPEGYA
HLTHLLMGLASGRIILILEGGYNLTSISESMAACTRSLLGDPPPLLTRPP
LSGALASITETIQVHRRYWRSLR
Ligand information
Ligand IDTSN
InChIInChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
InChIKeyRTKIYFITIVXBLE-QEQCGCAPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C
CACTVS 3.341C[C@H](\C=C(C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C
ACDLabs 10.04O=C(NO)\C=C\C(=C\C(C(=O)c1ccc(N(C)C)cc1)C)C
OpenEye OEToolkits 1.5.0CC(C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C
OpenEye OEToolkits 1.5.0C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C
FormulaC17 H22 N2 O3
NameTRICHOSTATIN A;
7-[4-(DIMETHYLAMINO)PHENYL]-N-HYDROXY-4,6-DIMETHYL-7-OXO-2,4-HEPTADIENAMIDE
ChEMBLCHEMBL99
DrugBankDB04297
ZINCZINC000100014731
PDB chain5edu Chain B Residue 2501 [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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PDB5edu Histone deacetylase 6 structure and molecular basis of catalysis and inhibition.
Resolution2.79 Å
Binding residue
(original residue number in PDB)		H500 P501 H610 H611 F620 D649 H651 F680 Y782
Binding residue
(residue number reindexed from 1)		H390 P391 H500 H501 F510 D539 H541 F570 Y672
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.66,Ki=2.2nM
Enzymatic activity
Enzyme Commision number 3.5.1.-
3.5.1.98: histone deacetylase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0015144 carbohydrate transmembrane transporter activity
GO:1901982 maltose binding
Biological Process
GO:0006974 DNA damage response
GO:0008643 carbohydrate transport
GO:0015768 maltose transport
GO:0034219 carbohydrate transmembrane transport
GO:0034289 detection of maltose stimulus
GO:0042956 maltodextrin transmembrane transport
GO:0055085 transmembrane transport
GO:0060326 cell chemotaxis
Cellular Component
GO:0016020 membrane
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space
GO:0043190 ATP-binding cassette (ABC) transporter complex
GO:0055052 ATP-binding cassette (ABC) transporter complex, substrate-binding subunit-containing
GO:1990060 maltose transport complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5edu, PDBe:5edu, PDBj:5edu
PDBsum5edu
PubMed27454933
UniProtP0AEX9|MALE_ECOLI Maltose/maltodextrin-binding periplasmic protein (Gene Name=malE);
Q9UBN7|HDAC6_HUMAN Histone deacetylase 6 (Gene Name=HDAC6)

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