Structure of PDB 4cfk Chain A Binding Site BS01

Receptor Information
>4cfk Chain A (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand IDLY2
InChIInChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
InChIKeyCZQHHVNHHHRRDU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cccc3c2OC(=CC3=O)N4CCOCC4
ACDLabs 10.04
CACTVS 3.341		O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCOCC4
FormulaC19 H17 N O3
Name2-MORPHOLIN-4-YL-7-PHENYL-4H-CHROMEN-4-ONE;
2-(4-MORPHOLINYL)-8-PHENYL-4H-1-BENZOPYRAN-4-ONE
ChEMBLCHEMBL98350
DrugBankDB02656
ZINCZINC000000006014
PDB chain4cfk Chain A Residue 1170 [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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PDB4cfk The Commonly Used Pi3-Kinase Probe Ly294002 is an Inhibitor of Bet Bromodomains.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		P82 V87 L92 L94 N140 I146
Binding residue
(residue number reindexed from 1)		P41 V46 L51 L53 N99 I105
Annotation score1
Binding affinityMOAD: Kd=1.83uM
BindingDB: IC50=12400nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4cfk, PDBe:4cfk, PDBj:4cfk
PDBsum4cfk
PubMed24533473
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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