Structure of PDB 2vqo Chain B Binding Site BS01

Receptor Information
>2vqo Chain B (length=358) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFTTGLVYDTLMLKHAGRIQSIWSRLQETGLRGKCEAIRGRKATLEELQT
VHSEAHTLLYGTNPLDSDTIWNEVHSAGAARLAVGCVVELVFKVATGELK
NGFAVVRPPGHHAEESTPMGFCYFNSVAVAAKLLQQRLSVSKILIVDWDV
HHGNGTQQAFYSDPSVLYMSLHRYDDGNFFPGSGAPDEVGTGPGVGFNVN
MAFTGGLDPPMGDAEYLAAFRTVVMPIASEFAPDVVLVSSGFDAVEGHPT
PLGGYNLSARCFGYLTKQLMGLAGGRIVLALEGGYDLTAICDASEACVSA
LLGNELDPLPEKVLQQRPNANAVRSMEKVMEIHSKYWRCLQRTTSTAGRS
LIEAQTCE
Ligand information
Ligand IDTFG
InChIInChI=1S/C19H16F3N3O3S/c20-19(21,22)18(27,28)15-7-6-14(29-15)17(26)24-8-9-25-13(10-23-16(25)11-24)12-4-2-1-3-5-12/h1-7,10,27-28H,8-9,11H2
InChIKeyOFBFUNBBOQCNFX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(c1sc(cc1)C(O)(O)C(F)(F)F)N4Cc3ncc(c2ccccc2)n3CC4
CACTVS 3.341OC(O)(c1sc(cc1)C(=O)N2CCn3c(C2)ncc3c4ccccc4)C(F)(F)F
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cnc3n2CCN(C3)C(=O)c4ccc(s4)C(C(F)(F)F)(O)O
FormulaC19 H16 F3 N3 O3 S
Name2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-7(8H)-YL)CARBONYL]THIOPHEN-2-YL}ETHANE-1,1-DIOL
ChEMBL
DrugBankDB08613
ZINCZINC000016052634
PDB chain2vqo Chain A Residue 1410 [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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PDB2vqo Structural and Functional Analysis of the Human Hdac4 Catalytic Domain Reveals a Regulatory Zinc-Binding Domain.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		L78 Y79 A124
Binding residue
(residue number reindexed from 1)		L59 Y60 A77
Annotation score1
Binding affinityMOAD: ic50=317nM
Enzymatic activity
Enzyme Commision number 3.5.1.98: histone deacetylase.
External links
PDB RCSB:2vqo, PDBe:2vqo, PDBj:2vqo
PDBsum2vqo
PubMed18614528
UniProtP56524|HDAC4_HUMAN Histone deacetylase 4 (Gene Name=HDAC4)

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