Structure of PDB 5ueq Chain A Binding Site BS01

Receptor Information
>5ueq Chain A (length=107) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDM
STIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVF
EMRFAKM
Ligand information
Ligand ID87M
InChIInChI=1S/C21H20N4O4S/c1-3-30(27,28)25-14-9-10-18(29-15-7-5-4-6-8-15)16(11-14)20-17-12-22-24-21(26)19(17)13(2)23-20/h4-12,23,25H,3H2,1-2H3,(H,24,26)
InChIKeyYYFWVXHZOKCWDD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCS(=O)(=O)Nc1ccc(c(c1)c2c3c(c([nH]2)C)C(=O)NN=C3)Oc4ccccc4
CACTVS 3.385CC[S](=O)(=O)Nc1ccc(Oc2ccccc2)c(c1)c3[nH]c(C)c4C(=O)NN=Cc34
ACDLabs 12.01c1cc(c(cc1NS(CC)(=O)=O)c3c2C=NNC(c2c(n3)C)=O)Oc4ccccc4
FormulaC21 H20 N4 O4 S
NameN-[3-(7-methyl-1-oxo-2,6-dihydro-1H-pyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide
ChEMBLCHEMBL4064625
DrugBank
ZINC
PDB chain5ueq 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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PDB5ueq Complex structure of BRD4_BD2_A-1390146
Resolution1.7 Å
Binding residue
(original residue number in PDB)		W374 P375 F376 V380 D381 L385 N433 H437 V439 M442
Binding residue
(residue number reindexed from 1)		W24 P25 F26 V30 D31 L35 N83 H87 V89 M92
Annotation score1
Binding affinityBindingDB: Ki=10nM,EC50=75nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5ueq, PDBe:5ueq, PDBj:5ueq
PDBsum5ueq
PubMed
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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