Structure of PDB 4x3t Chain C Binding Site BS01

Receptor Information
>4x3t Chain C (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 C 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)		M6 F11 W32 W35 Y39 T41 E43 H47
Binding residue
(residue number reindexed from 1)		M2 F7 W28 W31 Y35 T37 E39 H43
Annotation score1
Binding affinityMOAD: 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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