Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T40556 Target Info
Target Name Bromodomain-containing protein 4 (BRD4)
Synonyms Protein HUNK1; HUNK1
Target Type Clinical trial Target
Gene Name BRD4
Biochemical Class Bromodomain
UniProt ID
BRD4_HUMAN
Ligand General Information  Top
Ligand Name 4-((2-(Tert-Butyl)phenyl)amino)-7-(3,5-Dimethylisoxazol-4-Yl)-6-Methoxy-1,5-Naphthyridine-3-Carboxylic Acid Ligand Info
Canonical SMILES CC1=C(C(=NO1)C)C2=CC3=NC=C(C(=C3N=C2OC)NC4=CC=CC=C4C(C)(C)C)C(=O)O
InChI 1S/C25H26N4O4/c1-13-20(14(2)33-29-13)15-11-19-22(28-23(15)32-6)21(16(12-26-19)24(30)31)27-18-10-8-7-9-17(18)25(3,4)5/h7-12H,1-6H3,(H,26,27)(H,30,31)
InChIKey QUTQSJXZMOFFDU-UHFFFAOYSA-N
PubChem Compound ID 71695582
Drug Binding Sites of Target  Top
PDB ID: 4BW3      The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand
Method X-ray diffraction Resolution 1.50 Å Mutation No [1]
PDB Sequence
SMNPPPPETS
51
NPNKPKRQTN
61
QLQYLLRVVL
71
KTLWKHQFAW
81
PFQQPVDAVK
91

LNLPDYYKII
101
KTPMDMGTIK
111
KRLENNYYWN
121
AQECIQDFNT
131
MFTNCYIYNK
141

PGDDIVLMAE
151
ALEKLFLQKI
161
NELPTEE
Residue
Distance (Å)
TRP81
3.330
PRO82
3.563
PHE83
3.264
GLN85
4.266
VAL87
4.154
LEU92
3.433
LEU94
3.813
Residue
Distance (Å)
TYR97
3.943
CYS136
3.861
TYR139
3.703
ASN140
3.250
ASP145
4.723
ILE146
3.363
MET149
4.756
PDB ID: 6DML      A multiconformer ligand model of 3,5 dimethylisoxaxole bound to the bromodomain of human BRD4
Method X-ray diffraction Resolution 1.50 Å Mutation No [2]
PDB Sequence
SMNPPPPETS
51
NPNKPKRQTN
61
QLQYLLRVVL
71
KTLWKHQFAW
81
PFQQPVDAVK
91

LNLPDYYKII
101
KTPMDMGTIK
111
KRLENNYYWN
121
AQECIQDFNT
131
MFTNCYIYNK
141

PGDDIVLMAE
151
ALEKLFLQKI
161
NELPTEE
Residue
Distance (Å)
TRP81
2.400
PRO82
2.491
PHE83
2.281
GLN85
3.577
VAL87
2.668
LEU92
2.171
LEU94
2.743
TYR97
2.951
Residue
Distance (Å)
MET132
4.807
CYS136
3.172
TYR139
2.319
ASN140
2.415
ASP145
3.715
ILE146
2.271
MET149
3.992
References  Top
REF 1 Naphthyridines as novel BET family bromodomain inhibitors. ChemMedChem. 2014 Mar;9(3):580-9.
REF 2 qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J Med Chem. 2018 Dec 27;61(24):11183-11198.

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