Structure of PDB 5uey Chain A Binding Site BS01

Receptor Information
>5uey Chain A (length=108) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMD
MSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDV
FEMRFAKM
Ligand information
Ligand ID88M
InChIInChI=1S/C22H24F2N2O5S/c1-4-30-21-12-22(27)26(3)13-17(21)16-11-15(25-32(28,29)5-2)7-9-19(16)31-20-8-6-14(23)10-18(20)24/h6-13,25,28-29H,4-5H2,1-3H3
InChIKeyJZIKIYOQVHKWKM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC1=CC(=O)N(C=C1c2cc(ccc2Oc3ccc(cc3F)F)NS(CC)(O)O)C
CACTVS 3.385CCOC1=CC(=O)N(C)C=C1c2cc(N[S](O)(O)CC)ccc2Oc3ccc(F)cc3F
ACDLabs 12.01c1cc(c(cc1NS(CC)(O)O)C2=CN(C(C=C2OCC)=O)C)Oc3ccc(cc3F)F
FormulaC22 H24 F2 N2 O5 S
Name5-[2-(2,4-difluorophenoxy)-5-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}phenyl]-4-ethoxy-1-methylpyridin-2(1H)-one
ChEMBL
DrugBank
ZINC
PDB chain5uey 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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PDB5uey Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
Resolution2.41 Å
Binding residue
(original residue number in PDB)		W374 P375 V380 D381 L385 N433 E438 V439
Binding residue
(residue number reindexed from 1)		W25 P26 V31 D32 L36 N84 E89 V90
Annotation score1
Binding affinityMOAD: Ki=5.1nM
PDBbind-CN: -logKd/Ki=8.29,Ki=5.1nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5uey, PDBe:5uey, PDBj:5uey
PDBsum5uey
PubMed28368119
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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