Structure of PDB 3mz6 Chain A Binding Site BS02

Receptor Information
>3mz6 Chain A (length=357) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVPVYIYSPEYVSMCDSLAKIPKRASMVHSLIEAYALHKQMRIVKPKVAS
MEEMATFHTDAYLQHLQKVSQEGEYGLGYLCPATEGIFDYAAAIGGATIT
AAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFER
ILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGK
GRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAG
DPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGV
ILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPHRIQQILNYIKG
NLKHVVI
Ligand information
Ligand IDB3N
InChIInChI=1S/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,22H,3-7,12H2,1-2H3,(H,17,21)(H,18,20)
InChIKeyMXWDSZWTBOCWBK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NO)CCCCCCNC(=O)c1ccc(N(C)C)cc1
CACTVS 3.370
OpenEye OEToolkits 1.7.0		CN(C)c1ccc(cc1)C(=O)NCCCCCCC(=O)NO
FormulaC16 H25 N3 O3
Name4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide;
M344
ChEMBLCHEMBL140000
DrugBankDB02565
ZINCZINC000012502280
PDB chain3mz6 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mz6 Structures of metal-substituted human histone deacetylase 8 provide mechanistic inferences on biological function.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H143 D178 H180 F208 Y306
Binding residue
(residue number reindexed from 1)		H122 D157 H159 F187 Y285
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.20,Ki=63nM
Enzymatic activity
Enzyme Commision number 3.5.1.-
3.5.1.98: histone deacetylase.
Gene Ontology
Molecular Function
GO:0004407 histone deacetylase activity
GO:0005515 protein binding
GO:0016787 hydrolase activity
GO:0030544 Hsp70 protein binding
GO:0033558 protein lysine deacetylase activity
GO:0046872 metal ion binding
GO:0051879 Hsp90 protein binding
GO:0140297 DNA-binding transcription factor binding
GO:0160008 protein decrotonylase activity
GO:0160009 histone decrotonylase activity
Biological Process
GO:0000122 negative regulation of transcription by RNA polymerase II
GO:0006325 chromatin organization
GO:0007064 mitotic sister chromatid cohesion
GO:0031397 negative regulation of protein ubiquitination
GO:0031647 regulation of protein stability
GO:0032204 regulation of telomere maintenance
GO:0040029 epigenetic regulation of gene expression
Cellular Component
GO:0000118 histone deacetylase complex
GO:0000228 nuclear chromosome
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005694 chromosome
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3mz6, PDBe:3mz6, PDBj:3mz6
PDBsum3mz6
PubMed20545365
UniProtQ9BY41|HDAC8_HUMAN Histone deacetylase 8 (Gene Name=HDAC8)

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