Structure of PDB 6yqz Chain A Binding Site BS01

Receptor Information
>6yqz Chain A (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand IDP8W
InChIInChI=1S/C19H19N3O/c1-14-18(13-21-22(2)19(14)23)20-12-16-10-6-7-11-17(16)15-8-4-3-5-9-15/h3-11,13,20H,12H2,1-2H3
InChIKeyJLOICACPNWZYGI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C(C=NN(C1=O)C)NCc2ccccc2c3ccccc3
CACTVS 3.385CN1N=CC(=C(C)C1=O)NCc2ccccc2c3ccccc3
FormulaC19 H19 N3 O
Name2,4-dimethyl-5-[(2-phenylphenyl)methylamino]pyridazin-3-one;
Biphenyl-methylamino-dimethylpyridazinone
ChEMBLCHEMBL4633192
DrugBank
ZINC
PDB chain6yqz 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]
PDB6yqz Application of Atypical Acetyl-lysine Methyl Mimetics in the Development of Selective Inhibitors of the Bromodomain-Containing Protein 7 (BRD7)/Bromodomain-Containing Protein 9 (BRD9) Bromodomains.
Resolution1.39 Å
Binding residue
(original residue number in PDB)		W81 L92 Y139 N140 I146
Binding residue
(residue number reindexed from 1)		W40 L51 Y98 N99 I105
Annotation score1
Binding affinityBindingDB: IC50=12589nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6yqz, PDBe:6yqz, PDBj:6yqz
PDBsum6yqz
PubMed32410449
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

[Back to BioLiP]