Structure of PDB 2vqm Chain A Binding Site BS01

Receptor Information
>2vqm Chain A (length=391) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRFTTGLVYDTLMLKHQCTCGHAGRIQSIWSRLQETGLRGKCECIRGRKA
TLEELQTVHSEAHTLLYGTNPLNRQKKLLGSLASVFVRLPCGGVGVDSDT
IWNEVHSAGAARLAVGCVVELVFKVATGELKNGFAVVRPPGHHAEESTPM
GFCYFNSVAVAAKLLQQRLSVSKILIVDWDVHHGNGTQQAFYSDPSVLYM
SLHRYDDGNFFPGSGAPDEVGTGPGVGFNVNMAFTGGLDPPMGDAEYLAA
FRTVVMPIASEFAPDVVLVSSGFDAVEGHPTPLGGYNLSARCFGYLTKQL
MGLAGGRIVLALEGGHDLTAICDASEACVSALLGNELDPLPEKVLQQRPN
ANAVRSMEKVMEIHSKYWRCLQRTTSTAGRSLIEAQTCENE
Ligand information
Ligand IDHA3
InChIInChI=1S/C18H16N4O3S/c23-17(20-25)14-6-7-15(26-14)18(24)21-8-9-22-13(10-19-16(22)11-21)12-4-2-1-3-5-12/h1-7,10,25H,8-9,11H2,(H,20,23)
InChIKeySMSIXMLQOONOQQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cnc3n2CCN(C3)C(=O)c4ccc(s4)C(=O)NO
CACTVS 3.341ONC(=O)c1sc(cc1)C(=O)N2CCn3c(C2)ncc3c4ccccc4
ACDLabs 10.04O=C(c1sc(C(=O)NO)cc1)N4Cc3ncc(c2ccccc2)n3CC4
FormulaC18 H16 N4 O3 S
NameN-hydroxy-5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)carbonyl]thiophene-2-carboxamide
ChEMBL
DrugBankDB07879
ZINCZINC000016052633
PDB chain2vqm 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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PDB2vqm Structural and Functional Analysis of the Human Hdac4 Catalytic Domain Reveals a Regulatory Zinc-Binding Domain.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		P156 G167 F168 H198 F227
Binding residue
(residue number reindexed from 1)		P140 G151 F152 H182 F211
Annotation score1
Binding affinityMOAD: ic50=978nM
PDBbind-CN: -logKd/Ki=6.01,IC50=978nM
Enzymatic activity
Enzyme Commision number 3.5.1.98: histone deacetylase.
External links
PDB RCSB:2vqm, PDBe:2vqm, PDBj:2vqm
PDBsum2vqm
PubMed18614528
UniProtP56524|HDAC4_HUMAN Histone deacetylase 4 (Gene Name=HDAC4)

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