Structure of PDB 5uer Chain A Binding Site BS01

Receptor Information
>5uer 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 ID87P
InChIInChI=1S/C22H22N2O4S/c1-14-21-17(9-6-10-19(21)25)22(23-14)18-13-15(24-29(2,26)27)11-12-20(18)28-16-7-4-3-5-8-16/h3-5,7-8,11-13,23-24H,6,9-10H2,1-2H3
InChIKeyGZFJPALDEYOFHA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1cc(c(cc1NS(C)(=O)=O)c2nc(c3c2CCCC3=O)C)Oc4ccccc4
OpenEye OEToolkits 2.0.6Cc1c2c(c([nH]1)c3cc(ccc3Oc4ccccc4)NS(=O)(=O)C)CCCC2=O
CACTVS 3.385Cc1[nH]c(c2CCCC(=O)c12)c3cc(N[S](C)(=O)=O)ccc3Oc4ccccc4
FormulaC22 H22 N2 O4 S
NameN-[3-(3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide
ChEMBLCHEMBL4063051
DrugBank
ZINC
PDB chain5uer 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

[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]
PDB5uer Complex structure of BRD4_BD2_A-1359930
Resolution1.87 Å
Binding residue
(original residue number in PDB)		W374 P375 F376 K378 P379 V380 D381 L385 N433 H437 E438 M442
Binding residue
(residue number reindexed from 1)		W26 P27 F28 K30 P31 V32 D33 L37 N85 H89 E90 M94
Annotation score1
Binding affinityBindingDB: Ki=43.0nM,EC50=51nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5uer, PDBe:5uer, PDBj:5uer
PDBsum5uer
PubMed
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

[Back to BioLiP]