Structure of PDB 3zns Chain A Binding Site BS03

Receptor Information
>3zns Chain A (length=368) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPFTTGLIYDSVMLKHQCSCGDNSRHPEHAGRIQSIWSRLQERGLRSQCE
CLRGRKASLEELQSVHSERHVLLYGTNPLSVMLPCGGVGVDTDTIWNELH
SSNAARWAAGSVTDLAFKVASRELKNGFAVVRPPGHHADHSTAMGFCFFN
SVAIACRQLQQQSKASKILIVDWDVHHGNGTQQTFYQDPSVLYISLHRHD
DGNFFPGSGAVDEVGAGSGEGFNVNVAWAGGLDPPMGDPEYLAAFRIVVM
PIAREFSPDLVLVSAGFDAAEGHPAPLGGYHVSAKCFGYMTQQLMNLAGG
AVVLALEGGHDLTAICDASEACVAALLGNRVDPLSEEGWKQKPNLNAIRS
LEAVIRVHSKYWGCMQRL
Ligand information
Ligand IDNU7
InChIInChI=1S/C26H24F3N5O2S/c1-34-12-10-25(11-13-34,24-31-20(15-37-24)17-6-3-2-4-7-17)16-30-22(35)19-9-5-8-18(14-19)21-32-23(36-33-21)26(27,28)29/h2-9,14-15H,10-13,16H2,1H3,(H,30,35)
InChIKeyBQFISAUAZNJOEG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1CCC(CC1)(CNC(=O)c2cccc(c2)c3noc(n3)C(F)(F)F)c4scc(n4)c5ccccc5
ACDLabs 12.01FC(F)(F)c1nc(no1)c2cccc(c2)C(=O)NCC5(c3nc(cs3)c4ccccc4)CCN(C)CC5
OpenEye OEToolkits 1.7.6CN1CCC(CC1)(CNC(=O)c2cccc(c2)c3nc(on3)C(F)(F)F)c4nc(cs4)c5ccccc5
FormulaC26 H24 F3 N5 O2 S
NameN-{[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
ChEMBLCHEMBL4525406
DrugBank
ZINCZINC000098209245
PDB chain3zns Chain A Residue 1900 [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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PDB3zns Selective Class Iia Histone Deacetylase Inhibition Via a Non-Chelating Zinc Binding Group
Resolution2.45 Å
Binding residue
(original residue number in PDB)		P542 P667 H669 H670 G678 F679 D707 H709 F738 L810 G841
Binding residue
(residue number reindexed from 1)		P27 P134 H136 H137 G145 F146 D174 H176 F205 L277 G308
Annotation score1
Binding affinityMOAD: Ki=0.039uM
PDBbind-CN: -logKd/Ki=7.41,Ki=39nM
BindingDB: Ki=39nM
Enzymatic activity
Enzyme Commision number 3.5.1.-
3.5.1.98: histone deacetylase.
External links
PDB RCSB:3zns, PDBe:3zns, PDBj:3zns
PDBsum3zns
PubMed23524983
UniProtQ8WUI4|HDAC7_HUMAN Histone deacetylase 7 (Gene Name=HDAC7)

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