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Structure of PDB 4ir6 Chain A Binding Site BS01

Receptor Information
>4ir6 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 IDIR6
InChIInChI=1S/C23H19NO4S/c1-16(25)21-15-20(19-10-6-7-11-23(19)29(2,26)27)22-14-18(12-13-24(21)22)28-17-8-4-3-5-9-17/h3-15H,1-2H3
InChIKeyDNOOBVIUDXIJGO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(=O)c1cc(c2cc(Oc3ccccc3)ccn12)c4ccccc4[S](C)(=O)=O
OpenEye OEToolkits 1.7.6CC(=O)c1cc(c2n1ccc(c2)Oc3ccccc3)c4ccccc4S(=O)(=O)C
ACDLabs 12.01O=S(=O)(c4ccccc4c1cc(C(=O)C)n3c1cc(Oc2ccccc2)cc3)C
FormulaC23 H19 N O4 S
Name1-{1-[2-(methylsulfonyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone
ChEMBLCHEMBL3770277
DrugBank
ZINCZINC000095920943
PDB chain4ir6 Chain A Residue 2007 [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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PDB4ir6 Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W1887 P1888 P1892 V1893 V1898 I1950
Binding residue
(residue number reindexed from 1)		W32 P33 P37 V38 V43 I95
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.08,IC50=0.84uM
BindingDB: IC50=840nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4ir6, PDBe:4ir6, PDBj:4ir6
PDBsum4ir6
PubMed25799074
UniProtQ9UIF8|BAZ2B_HUMAN Bromodomain adjacent to zinc finger domain protein 2B (Gene Name=BAZ2B)

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