Structure of PDB 2vqq Chain A Binding Site BS01

Receptor Information
>2vqq Chain A (length=361) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFTTGLVYDTLMLKHQHAGRIQSIWSRLQETGLRGKCEAIRGRKATLEEL
QTVHSEAHTLLYGTNPLVDSDTIWNEVHSAGAARLAVGCVVELVFKVATG
ELKNGFAVVRPPGHHAEESTPMGFCYFNSVAVAAKLLQQRLSVSKILIVD
WDVHHGNGTQQAFYSDPSVLYMSLHRYDDGNFFPGSGAPDEVGTGPGVGF
NVNMAFTGGLDPPMGDAEYLAAFRTVVMPIASEFAPDVVLVSSGFDAVEG
HPTPLGGYNLSARCFGYLTKQLMGLAGGRIVLALEGGHDLTAICDASEAC
VSALLGNELDPLPEKVLQQRPNANAVRSMEKVMEIHSKYWRCLQRTTSTA
GRSLIEAQTCE
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 chain2vqq 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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PDB2vqq Structural and Functional Analysis of the Human Hdac4 Catalytic Domain Reveals a Regulatory Zinc-Binding Domain.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		P156 H159 G167 F168 D196 H198 F227 G330
Binding residue
(residue number reindexed from 1)		P112 H115 G123 F124 D152 H154 F183 G286
Annotation score1
Binding affinityMOAD: ic50=367nM
Enzymatic activity
Enzyme Commision number 3.5.1.98: histone deacetylase.
External links
PDB RCSB:2vqq, PDBe:2vqq, PDBj:2vqq
PDBsum2vqq
PubMed18614528
UniProtP56524|HDAC4_HUMAN Histone deacetylase 4 (Gene Name=HDAC4)

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