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 ID

HRY

InChI

InChI=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)

InChIKey

POKZINYHLOHGEB-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1C=C(C=CC1=O)c2ccc3c(c2)c(nc(n3)N4CCN(CC4)CCN(C)C)NCc5cccc(c5)Cl
CACTVS 3.385	CN(C)CCN1CCN(CC1)c2nc(NCc3cccc(Cl)c3)c4cc(ccc4n2)C5=CN(C)C(=O)C=C5
ACDLabs 12.01	n3c2ccc(C=1C=CC(=O)N(C=1)C)cc2c(nc3N4CCN(CC4)CCN(C)C)NCc5cc(Cl)ccc5

Formula

C29 H34 Cl N7 O

Name

5-(4-{[(3-chlorophenyl)methyl]amino}-2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}quinazolin-6-yl)-1-methylpyridin-2(1H)-one

PDB chain

6e4a Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6e4a Discovery and lead identification of quinazoline-based BRD4 inhibitors.
Resolution	1.26 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 score	1
Binding affinity	MOAD: Kd=44nM BindingDB: Kd=44nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6e4a, PDBe:6e4a, PDBj:6e4a
PDBsum	6e4a
PubMed	30268702
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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