Structure of PDB 5y1y Chain A Binding Site BS01

Receptor Information
>5y1y 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 IDHNQ
InChIInChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H
InChIKeyRJIWZDNTCBHXAL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c(ccc(c2nc1)O)[N+](=O)[O-]
ACDLabs 12.01[O-][N+](=O)c1ccc(O)c2ncccc12
CACTVS 3.370Oc1ccc(c2cccnc12)[N+]([O-])=O
FormulaC9 H6 N2 O3
Name5-nitroquinolin-8-ol;
NITROXOLINE
ChEMBLCHEMBL1454910
DrugBankDB01422
ZINCZINC000015831592
PDB chain5y1y 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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PDB5y1y Discovery of novel BET inhibitors by drug repurposing of nitroxoline and its analogues.
Resolution1.912 Å
Binding residue
(original residue number in PDB)		V87 L92 L94 C136 N140 I146
Binding residue
(residue number reindexed from 1)		V45 L50 L52 C94 N98 I104
Annotation score1
Binding affinityMOAD: ic50=0.98uM
PDBbind-CN: -logKd/Ki=6.01,IC50=0.98uM
BindingDB: IC50=980nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5y1y, PDBe:5y1y, PDBj:5y1y
PDBsum5y1y
PubMed29087414
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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