Structure of PDB 5wuu Chain A Binding Site BS01

Receptor Information
>5wuu Chain A (length=124) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPT
Ligand information
Ligand ID7UU
InChIInChI=1S/C18H18N2O3S/c1-20(18(22)16-8-4-11-24-16)10-5-9-19-14-12-17(21)23-15-7-3-2-6-13(14)15/h2-4,6-8,11-12,19H,5,9-10H2,1H3
InChIKeyGHTHAUJPTBYQOJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(CCCNC1=CC(=O)Oc2c1cccc2)C(=O)c3cccs3
CACTVS 3.385CN(CCCNC1=CC(=O)Oc2ccccc12)C(=O)c3sccc3
FormulaC18 H18 N2 O3 S
Name~{N}-methyl-~{N}-[3-[(2-oxidanylidenechromen-4-yl)amino]propyl]thiophene-2-carboxamide
ChEMBLCHEMBL4082235
DrugBank
ZINCZINC000101665954
PDB chain5wuu Chain A Residue 201 [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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PDB5wuu Discovery of novel BRD4 inhibitors by high-throughput screening, crystallography, and cell-based assays.
Resolution1.724 Å
Binding residue
(original residue number in PDB)		W81 P82 L92 L94 N140 D145 I146
Binding residue
(residue number reindexed from 1)		W39 P40 L50 L52 N98 D103 I104
Annotation score1
Binding affinityMOAD: ic50=0.81uM
PDBbind-CN: -logKd/Ki=6.09,IC50=0.81uM
BindingDB: IC50=810nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5wuu, PDBe:5wuu, PDBj:5wuu
PDBsum5wuu
PubMed28347667
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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