Structure of PDB 4j1p Chain A Binding Site BS01

Receptor Information
>4j1p Chain A (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMGKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIK
HPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARK
LQDVFEFRYAKMPD
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 chain4j1p 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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PDB4j1p RVX-208, an Inducer of ApoA-I in Humans, Is a BET Bromodomain Antagonist.
Resolution1.08 Å
Binding residue
(original residue number in PDB)
P371 F372 V376 L381 L383 N429 V435
Binding residue
(residue number reindexed from 1)
P30 F31 V35 L40 L42 N88 V94
Annotation score1
Binding affinityMOAD: Kd=0.206uM
PDBbind-CN: -logKd/Ki=7.05,IC50=0.09uM
BindingDB: Kd=5800nM,IC50=251nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4j1p, PDBe:4j1p, PDBj:4j1p
PDBsum4j1p
PubMed24391744
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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