Structure of PDB 4j3i Chain A Binding Site BS01

Receptor Information
>4j3i 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 ID1K0
InChIInChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)
InChIKeyNETXMUIMUZJUTB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc(OC)c2C(=O)NC(=Nc2c1)c3cc(C)c(OCCO)c(C)c3
ACDLabs 12.01O=C2c3c(N=C(c1cc(c(OCCO)c(c1)C)C)N2)cc(OC)cc3OC
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1OCCO)C)C2=Nc3cc(cc(c3C(=O)N2)OC)OC
FormulaC20 H22 N2 O5
Name2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one
ChEMBLCHEMBL2393130
DrugBankDB12000
ZINCZINC000043199551
PDB chain4j3i 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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PDB4j3i RVX-208, an Inducer of ApoA-I in Humans, Is a BET Bromodomain Antagonist.
Resolution1.24 Å
Binding residue
(original residue number in PDB)		P82 F83 V87 N140 D144 I146
Binding residue
(residue number reindexed from 1)		P41 F42 V46 N99 D103 I105
Annotation score1
Binding affinityMOAD: Kd=8.93uM
PDBbind-CN: -logKd/Ki=5.74,IC50=1.8uM
BindingDB: IC50=510nM,Kd=1100nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4j3i, PDBe:4j3i, PDBj:4j3i
PDBsum4j3i
PubMed24391744
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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