Structure of PDB 5uez Chain A Binding Site BS01

Receptor Information
>5uez Chain A (length=109) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPM
DMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQD
VFEMRFAKM
Ligand information
Ligand ID89G
InChIInChI=1S/C18H16N2O3/c1-20-17(21)12-16(22-2)18(19-20)14-10-6-7-11-15(14)23-13-8-4-3-5-9-13/h3-12H,1-2H3
InChIKeyMDTCYTNEBYQKFC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1C(=O)C=C(C(=N1)c2ccccc2Oc3ccccc3)OC
CACTVS 3.385COC1=CC(=O)N(C)N=C1c2ccccc2Oc3ccccc3
ACDLabs 12.01c1cc(ccc1)Oc2c(cccc2)C=3C(=CC(N(C)N=3)=O)OC
FormulaC18 H16 N2 O3
Name5-methoxy-2-methyl-6-(2-phenoxyphenyl)pyridazin-3(2H)-one
ChEMBLCHEMBL4092002
DrugBank
ZINC
PDB chain5uez Chain A Residue 501 [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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PDB5uez Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
Resolution1.51 Å
Binding residue
(original residue number in PDB)		N433 H437 E438 V439
Binding residue
(residue number reindexed from 1)		N85 H89 E90 V91
Annotation score1
Binding affinityMOAD: Ki=970nM
PDBbind-CN: -logKd/Ki=6.01,Ki=970nM
BindingDB: Ki=970nM,EC50=3000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5uez, PDBe:5uez, PDBj:5uez
PDBsum5uez
PubMed28368119
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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