Structure of PDB 5ejw Chain A Binding Site BS01

Receptor Information
>5ejw Chain A (length=80) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHSSGLVPRGSHMELSAIGEQVFAVESIRKKRVRKGKVEYLVKWKGWPPK
YSTWEPEEHILDPRLVMAYEEKEERDRASG
Ligand information
Ligand ID5PZ
InChIInChI=1S/C23H21Cl2N3O/c1-15-6-2-3-7-17(15)13-27-20-8-4-5-9-21(20)28(23(27)26)14-22(29)16-10-11-18(24)19(25)12-16/h2-12,22,26,29H,13-14H2,1H3/b26-23-/t22-/m0/s1
InChIKeyBEKCHDAUQRKKOP-NFLAHJKKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1ccccc1CN2c3ccccc3N(C2=N)CC(c4ccc(c(c4)Cl)Cl)O
CACTVS 3.385Cc1ccccc1CN2C(=N)N(C[CH](O)c3ccc(Cl)c(Cl)c3)c4ccccc24
OpenEye OEToolkits 2.0.4[H]/N=C\1/N(c2ccccc2N1C[C@@H](c3ccc(c(c3)Cl)Cl)O)Cc4ccccc4C
CACTVS 3.385Cc1ccccc1CN2C(=N)N(C[C@H](O)c3ccc(Cl)c(Cl)c3)c4ccccc24
FormulaC23 H21 Cl2 N3 O
Name(1~{R})-2-[2-azanylidene-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol
ChEMBL
DrugBank
ZINC
PDB chain5ejw 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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PDB5ejw Structure-Guided Discovery of Selective Antagonists for the Chromodomain of Polycomb Repressive Protein CBX7.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		F11 W32 W35
Binding residue
(residue number reindexed from 1)		F23 W44 W47
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.30,Kd=500uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:5ejw, PDBe:5ejw, PDBj:5ejw
PDBsum5ejw
PubMed27326334
UniProtQ8VDS3|CBX7_MOUSE Chromobox protein homolog 7 (Gene Name=Cbx7)

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