Structure of PDB 4x3t Chain A Binding Site BS01

Receptor Information
>4x3t Chain A (length=62) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMGEQVFAVESIRKKRVRKGKVEYLVKWKGWPPKYSTWEPEEHILDPRLV
MAYEEKEERDRA
Ligand information
Ligand ID45E
InChIInChI=1S/C22H26N2O5/c1-16-6-4-7-17(14-16)29-15-20(25)23-10-12-24(13-11-23)22(26)18-8-5-9-19(27-2)21(18)28-3/h4-9,14H,10-13,15H2,1-3H3
InChIKeyLUMCNRKHZRYQOV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cccc(c1)OCC(=O)N2CCN(CC2)C(=O)c3cccc(c3OC)OC
CACTVS 3.385COc1cccc(C(=O)N2CCN(CC2)C(=O)COc3cccc(C)c3)c1OC
ACDLabs 12.01O=C(N2CCN(C(=O)c1cccc(OC)c1OC)CC2)COc3cc(ccc3)C
FormulaC22 H26 N2 O5
Name1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
ChEMBLCHEMBL3827954
DrugBank
ZINCZINC000000779542
PDB chain4x3t Chain A Residue 101 [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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PDB4x3t Small-Molecule Modulators of Methyl-Lysine Binding for the CBX7 Chromodomain.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		F11 W32 W35 Y39 E43 H47
Binding residue
(residue number reindexed from 1)		F7 W28 W31 Y35 E39 H43
Annotation score1
Binding affinityMOAD: Kd=28.9uM
PDBbind-CN: -logKd/Ki=4.54,Kd=28.9uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:4x3t, PDBe:4x3t, PDBj:4x3t
PDBsum4x3t
PubMed25660273
UniProtQ8VDS3|CBX7_MOUSE Chromobox protein homolog 7 (Gene Name=Cbx7)

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