Structure of PDB 4ir5 Chain A Binding Site BS01

Receptor Information
>4ir5 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 IDIR5
InChIInChI=1S/C23H19NO3/c1-16(26)22-14-21(20-10-6-5-7-17(20)15-25)23-13-19(11-12-24(22)23)27-18-8-3-2-4-9-18/h2-14,25H,15H2,1H3
InChIKeyAHWAKNWAECVAHU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)c1cc(c2n1ccc(c2)Oc3ccccc3)c4ccccc4CO
CACTVS 3.370CC(=O)c1cc(c2cc(Oc3ccccc3)ccn12)c4ccccc4CO
ACDLabs 12.01O=C(c2cc(c3cc(Oc1ccccc1)ccn23)c4ccccc4CO)C
FormulaC23 H19 N O3
Name1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone
ChEMBLCHEMBL3770493
DrugBank
ZINCZINC000095920942
PDB chain4ir5 Chain A Residue 2013 [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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PDB4ir5 Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		P1888 V1893 N1894 L1897 V1898 N1944 I1950
Binding residue
(residue number reindexed from 1)		P33 V38 N39 L42 V43 N89 I95
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.21,IC50=0.61uM
BindingDB: IC50=610nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4ir5, PDBe:4ir5, PDBj:4ir5
PDBsum4ir5
PubMed25799074
UniProtQ9UIF8|BAZ2B_HUMAN Bromodomain adjacent to zinc finger domain protein 2B (Gene Name=BAZ2B)

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