Structure of PDB 4o76 Chain A Binding Site BS01

Receptor Information

>4o76 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 ID

1M3

InChI

InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)

InChIKey

JVDOKQYTTYUYDV-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.370	CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C)n3)cc2
OpenEye OEToolkits 1.7.6	Cc1cnc(nc1Nc2cccc(c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(cc3)N4CCN(CC4)C
ACDLabs 12.01	O=S(=O)(NC(C)(C)C)c1cccc(c1)Nc2nc(ncc2C)Nc3ccc(cc3)N4CCN(C)CC4

Formula

C26 H35 N7 O2 S

Name

N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide

PDB chain

4o76 Chain A 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	4o76 Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Resolution	1.7 Å
Binding residue (original residue number in PDB)	W81 P82 F83 L92 L94 N140
Binding residue (residue number reindexed from 1)	W40 P41 F42 L51 L53 N99
Annotation score	1
Binding affinity	MOAD: ic50=0.13uM PDBbind-CN: -logKd/Ki=6.89,IC50=0.13uM BindingDB: IC50=130nM,Kd=123nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4o76, PDBe:4o76, PDBj:4o76
PDBsum	4o76
PubMed	24568369
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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