Structure of PDB 3znr Chain A Binding Site BS03

Receptor Information
>3znr 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 IDNU9
InChIInChI=1S/C25H21F3N4O3S/c26-25(27,28)22-31-20(32-35-22)17-7-4-8-18(13-17)21(33)29-15-24(9-11-34-12-10-24)23-30-19(14-36-23)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,29,33)
InChIKeyHORXBWNTEDOVKN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1nc(no1)c2cccc(c2)C(=O)NCC5(c3nc(cs3)c4ccccc4)CCOCC5
CACTVS 3.370FC(F)(F)c1onc(n1)c2cccc(c2)C(=O)NCC3(CCOCC3)c4scc(n4)c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2csc(n2)C3(CCOCC3)CNC(=O)c4cccc(c4)c5nc(on5)C(F)(F)F
FormulaC25 H21 F3 N4 O3 S
NameN-{[4-(4-phenyl-1,3-thiazol-2-yl)tetrahydro-2H-pyran-4-yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
ChEMBLCHEMBL3110004
DrugBank
ZINCZINC000095828732
PDB chain3znr Chain A Residue 1000 [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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PDB3znr Selective Class Iia Histone Deacetylase Inhibition Via a Non-Chelating Zinc Binding Group
Resolution2.4 Å
Binding residue
(original residue number in PDB)		P542 E543 P667 H669 H670 G678 F679 D707 H709 F738 L810 E840 G841 H843
Binding residue
(residue number reindexed from 1)		P27 E28 P134 H136 H137 G145 F146 D174 H176 F205 L277 E307 G308 H310
Annotation score1
Binding affinityMOAD: Ki=0.036uM
PDBbind-CN: -logKd/Ki=7.44,Ki=36nM
BindingDB: Ki=46nM,IC50=4.1nM
Enzymatic activity
Enzyme Commision number 3.5.1.-
3.5.1.98: histone deacetylase.
External links
PDB RCSB:3znr, PDBe:3znr, PDBj:3znr
PDBsum3znr
PubMed23524983
UniProtQ8WUI4|HDAC7_HUMAN Histone deacetylase 7 (Gene Name=HDAC7)

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