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BioLiP

Structure of PDB 6e4a Chain B Binding Site BS01

Receptor Information
>6e4a Chain B (length=125) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPT
Ligand information
Ligand IDHRY
InChIInChI=1S/C29H34ClN7O/c1-34(2)11-12-36-13-15-37(16-14-36)29-32-26-9-7-22(23-8-10-27(38)35(3)20-23)18-25(26)28(33-29)31-19-21-5-4-6-24(30)17-21/h4-10,17-18,20H,11-16,19H2,1-3H3,(H,31,32,33)
InChIKeyPOKZINYHLOHGEB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1C=C(C=CC1=O)c2ccc3c(c2)c(nc(n3)N4CCN(CC4)CCN(C)C)NCc5cccc(c5)Cl
CACTVS 3.385CN(C)CCN1CCN(CC1)c2nc(NCc3cccc(Cl)c3)c4cc(ccc4n2)C5=CN(C)C(=O)C=C5
ACDLabs 12.01n3c2ccc(C=1C=CC(=O)N(C=1)C)cc2c(nc3N4CCN(CC4)CCN(C)C)NCc5cc(Cl)ccc5
FormulaC29 H34 Cl N7 O
Name5-(4-{[(3-chlorophenyl)methyl]amino}-2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}quinazolin-6-yl)-1-methylpyridin-2(1H)-one
ChEMBLCHEMBL4288569
DrugBank
ZINC
PDB chain6e4a Chain B 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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PDB6e4a Discovery and lead identification of quinazoline-based BRD4 inhibitors.
Resolution1.26 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 V87 L92 N140 I146
Binding residue
(residue number reindexed from 1)		W40 P41 F42 V46 L51 N99 I105
Annotation score1
Binding affinityMOAD: Kd=44nM
BindingDB: Kd=44nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6e4a, PDBe:6e4a, PDBj:6e4a
PDBsum6e4a
PubMed30268702
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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