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Structure of PDB 4cbt Chain B Binding Site BS01

Receptor Information
>4cbt Chain B (length=352) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPRFTTGLVYDTLMLKHQCTCGSSSSHPEHAGRIQSIWSRLQETGLRGKC
ECIRGRKATLEELQTVHSEAHTLLYGTNPSDTIWNEVHSAGAARLAVGCV
VELVFKVATGELKNGFAVVRPPGHHAEESTPMGFCYFNSVAVAAKLLQQR
LSVSKILIVDWDVHHGNGTQQAFYSDPSVLYMSLHRYDDGNFFPGSGAPD
EVGTGPGVGFNVNMAFTGGLDPPMGDAEYLAAFRTVVMPIASEFAPDVVL
VSSGFDAVEGHPTPLGGYNLSARCFGYLTKQLMGLAGGRIVLALEGGHDL
TAICDASEACVSALLGNDPLPEKVLQQRPNANAVRSMEKVMEIHSKYWRC
LQ
Ligand information
Ligand ID9F4
InChIInChI=1S/C20H16FN3O2/c21-15-10-22-19(23-11-15)14-8-6-13(7-9-14)17-16(18(17)20(25)24-26)12-4-2-1-3-5-12/h1-11,16-18,26H,(H,24,25)/t16-,17-,18-/m1/s1
InChIKeyQHCRWOYXPXJUJS-KZNAEPCWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385ONC(=O)[CH]1[CH]([CH]1c2ccc(cc2)c3ncc(F)cn3)c4ccccc4
ACDLabs 12.01O=C(NO)C4C(c1ccccc1)C4c3ccc(c2ncc(F)cn2)cc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)C2C(C2C(=O)NO)c3ccc(cc3)c4ncc(cn4)F
OpenEye OEToolkits 1.9.2c1ccc(cc1)[C@@H]2[C@H]([C@@H]2C(=O)NO)c3ccc(cc3)c4ncc(cn4)F
CACTVS 3.385ONC(=O)[C@@H]1[C@@H]([C@H]1c2ccc(cc2)c3ncc(F)cn3)c4ccccc4
FormulaC20 H16 F N3 O2
Name(1R,2R,3R)-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide
ChEMBLCHEMBL3110015
DrugBank
ZINCZINC000095920826
PDB chain4cbt Chain B Residue 2034 [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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PDB4cbt Design, synthesis, and biological evaluation of potent and selective class IIa histone deacetylase (HDAC) inhibitors as a potential therapy for Huntington's disease.
Resolution3.03 Å
Binding residue
(original residue number in PDB)		R681 H802 H803 F812 D840 H842 F871 L943
Binding residue
(residue number reindexed from 1)		R33 H124 H125 F134 D162 H164 F193 L265
Annotation score1
Binding affinityBindingDB: IC50=60.0nM
Enzymatic activity
Enzyme Commision number 3.5.1.98: histone deacetylase.
External links
PDB RCSB:4cbt, PDBe:4cbt, PDBj:4cbt
PDBsum4cbt
PubMed24261862
UniProtP56524|HDAC4_HUMAN Histone deacetylase 4 (Gene Name=HDAC4)

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