Target Binding Site Detail

Content Navigation (  All   None )                                      
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 Bromosporine Ligand Info
Canonical SMILES CCOC(=O)NC1=CC(=NN2C1=NN=C2C)C3=CC(=C(C=C3)C)NS(=O)(=O)C
InChI 1S/C17H20N6O4S/c1-5-27-17(24)18-15-9-14(21-23-11(3)19-20-16(15)23)12-7-6-10(2)13(8-12)22-28(4,25)26/h6-9,22H,5H2,1-4H3,(H,18,24)
InChIKey UYBRROMMFMPJAN-UHFFFAOYSA-N
PubChem Compound ID 72943187
Drug Binding Sites of Target  Top
PDB ID: 6V0U      Crystal structure of the first bromodomain (BD1) of human BRD4 bound to bromosporine
Method X-ray diffraction Resolution 1.40 Å Mutation No [1]
PDB Sequence
MNPPPPETSN
52
PNKPKRQTNQ
62
LQYLLRVVLK
72
TLWKHQFAWP
82
FQQPVDAVKL
92

NLPDYYKIIK
102
TPMDMGTIKK
112
RLENNYYWNA
122
QECIQDFNTM
132
FTNCYIYNKP
142

GDDIVLMAEA
152
LEKLFLQKIN
162
ELPTEE
Residue
Distance (Å)
TRP81
3.568
PRO82
3.169
PHE83
3.691
GLN85
3.313
PRO86
3.587
VAL87
3.603
ASP88
2.927
LYS91
3.069
Residue
Distance (Å)
LEU92
3.618
LEU94
3.800
TYR97
4.440
CYS136
3.902
TYR139
3.598
ASN140
2.878
ILE146
3.623
PDB ID: 5IGK      Crystal structure of the first bromodomain of human BRD4 in complex with bromosporine (BSP)
Method X-ray diffraction Resolution 1.70 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
3.440
PRO82
3.120
PHE83
3.609
GLN85
3.374
PRO86
3.521
VAL87
3.558
ASP88
3.005
LYS91
2.998
Residue
Distance (Å)
LEU92
3.450
LEU94
3.779
TYR97
4.311
CYS136
3.944
TYR139
3.577
ASN140
2.830
ILE146
3.567
References  Top
REF 1 Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains. J Med Chem. 2020 Mar 26;63(6):3227-3237.
REF 2 Promiscuous targeting of bromodomains by bromosporine identifies BET proteins as master regulators of primary transcription response in leukemia. Sci Adv. 2016 Oct 12;2(10):e1600760.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.