Structure of PDB 3zns Chain B Binding Site BS03

Receptor Information
>3zns Chain B (length=380) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTTGLIYDSVMLKHQCSCGDNSRHPEHAGRIQSIWSRLQERGLRSQCECL
RGRKASLEELQSVHSERHVLLYGTNPLSRLKLDNGKLAGLLAQVMLPCGG
VGVDTDTIWNELHSSNAARWAAGSVTDLAFKVASRELKNGFAVVRPPGHH
ADHSTAMGFCFFNSVAIACRQLQQQSKASKILIVDWDVHHGNGTQQTFYQ
DPSVLYISLHRHDDGNFFPGSGAVDEVGAGSGEGFNVNVAWAGGLDPPMG
DPEYLAAFRIVVMPIAREFSPDLVLVSAGFDAAEGHPAPLGGYHVSAKCF
GYMTQQLMNLAGGAVVLALEGGHDLTAICDASEACVAALLGNRVDPLSEE
GWKQKPNLNAIRSLEAVIRVHSKYWGCMQR
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 B 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 D626 P667 H669 H670 F679 H709 F738 L810 G841 H843
Binding residue
(residue number reindexed from 1)		P25 D106 P147 H149 H150 F159 H189 F218 L290 G321 H323
Annotation score1
Binding affinityMOAD: Ki=0.039uM
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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