Structure of PDB 4ir3 Chain A Binding Site BS01

Receptor Information
>4ir3 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 ID1FK
InChIInChI=1S/C14H12N4O/c1-9(19)12-8-11(14-16-4-2-5-17-14)13-7-10(15)3-6-18(12)13/h2-8H,15H2,1H3
InChIKeyPSDYTFPEBOCDIW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)c1cc(c2n1ccc(c2)N)c3ncccn3
CACTVS 3.370CC(=O)c1cc(c2cc(N)ccn12)c3ncccn3
ACDLabs 12.01O=C(c1cc(c2cc(ccn12)N)c3ncccn3)C
FormulaC14 H12 N4 O
Name1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone
ChEMBL
DrugBank
ZINCZINC000095920944
PDB chain4ir3 Chain A Residue 2006 [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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PDB4ir3 Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W1887 P1888 I1950
Binding residue
(residue number reindexed from 1)		W32 P33 I95
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4ir3, PDBe:4ir3, PDBj:4ir3
PDBsum4ir3
PubMed25799074
UniProtQ9UIF8|BAZ2B_HUMAN Bromodomain adjacent to zinc finger domain protein 2B (Gene Name=BAZ2B)

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