Structure of PDB 4xua Chain A Binding Site BS01

Receptor Information
>4xua Chain A (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVI
KKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGH
NMRKYFEKKWTDTFKV
Ligand information
Ligand ID43C
InChIInChI=1S/C21H18N6/c1-16-14-27(25-24-16)12-11-26-15-23-20(18-5-3-2-4-6-18)21(26)19-9-7-17(13-22)8-10-19/h2-10,14-15H,11-12H2,1H3
InChIKeyOAPIWVHFYSEARE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cn(CCn2cnc(c3ccccc3)c2c4ccc(cc4)C#N)nn1
ACDLabs 12.01N#Cc1ccc(cc1)c3n(cnc3c2ccccc2)CCn4nnc(c4)C
OpenEye OEToolkits 1.9.2Cc1cn(nn1)CCn2cnc(c2c3ccc(cc3)C#N)c4ccccc4
FormulaC21 H18 N6
Name4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
ChEMBLCHEMBL3415176
DrugBank
ZINCZINC000065410133
PDB chain4xua Chain A Residue 2005 [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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PDB4xua Structure Enabled Design of BAZ2-ICR, A Chemical Probe Targeting the Bromodomains of BAZ2A and BAZ2B.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		W1887 P1888 L1890 L1891 V1893 N1894 V1898 I1950
Binding residue
(residue number reindexed from 1)		W32 P33 L35 L36 V38 N39 V43 I95
Annotation score1
Binding affinityMOAD: ic50=26uM
PDBbind-CN: -logKd/Ki=4.59,IC50=26uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4xua, PDBe:4xua, PDBj:4xua
PDBsum4xua
PubMed25719566
UniProtQ9UIF8|BAZ2B_HUMAN Bromodomain adjacent to zinc finger domain protein 2B (Gene Name=BAZ2B)

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