Structure of PDB 6ajy Chain A Binding Site BS01

Receptor Information
>6ajy Chain A (length=133) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHHHHHHMSTNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPF
QQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMF
TNCYIYNKPGDDIVLMAEALEKLFLQKINELPT
Ligand information
Ligand IDA0R
InChIInChI=1S/C16H14O4/c1-20-16-5-3-2-4-11(16)6-9-14(18)13-8-7-12(17)10-15(13)19/h2-10,17,19H,1H3/b9-6+
InChIKeyODLVGCCGMXGMGZ-RMKNXTFCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccccc1C=CC(=O)c2ccc(cc2O)O
CACTVS 3.385COc1ccccc1\C=C\C(=O)c2ccc(O)cc2O
CACTVS 3.385COc1ccccc1C=CC(=O)c2ccc(O)cc2O
OpenEye OEToolkits 2.0.6COc1ccccc1/C=C/C(=O)c2ccc(cc2O)O
FormulaC16 H14 O4
Name2',4'-dihydroxy-2-methoxychalcone
ChEMBLCHEMBL575499
DrugBank
ZINCZINC000004252570
PDB chain6ajy Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6ajy Structural and thermodynamic characterization of the binding of isoliquiritigenin to the first bromodomain of BRD4.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		W81 Q85 V87 K91 L92 I146
Binding residue
(residue number reindexed from 1)		W48 Q52 V54 K58 L59 I113
Annotation score1
Binding affinityMOAD: Kd=5.3uM
PDBbind-CN: -logKd/Ki=5.28,Kd=5.3uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6ajy, PDBe:6ajy, PDBj:6ajy
PDBsum6ajy
PubMed30565859
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

[Back to BioLiP]