Structure of PDB 5ueo Chain B Binding Site BS01

Receptor Information
>5ueo Chain B (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 ID87G
InChIInChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)21-15(17)8-9-25-22(21)28/h4-12,26H,3H2,1-2H3,(H,25,28)
InChIKeyRWDOZZPKEZJESZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1cc(c(cc1F)F)Oc2c(cc(cc2)NS(CC)(=O)=O)c4cn(C)c3c4C=CNC3=O
CACTVS 3.385CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)c3cn(C)c4C(=O)NC=Cc34
OpenEye OEToolkits 2.0.6CCS(=O)(=O)Nc1ccc(c(c1)c2cn(c3c2C=CNC3=O)C)Oc4ccc(cc4F)F
FormulaC22 H19 F2 N3 O4 S
NameN-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide
ChEMBLCHEMBL4096183
DrugBank
ZINC
PDB chain5ueo Chain B 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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PDB5ueo Complex structure of BRD4_BD2_A-1395017
Resolution1.85 Å
Binding residue
(original residue number in PDB)		W374 P375 P379 V380 D381 L385 N433 H437 V439 M442
Binding residue
(residue number reindexed from 1)		W26 P27 P31 V32 D33 L37 N85 H89 V91 M94
Annotation score1
Binding affinityBindingDB: EC50=56nM,Ki=11nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5ueo, PDBe:5ueo, PDBj:5ueo
PDBsum5ueo
PubMed
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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