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 GSK525762 Ligand Info
Canonical SMILES CCNC(=O)CC1C2=NN=C(N2C3=C(C=C(C=C3)OC)C(=N1)C4=CC=C(C=C4)Cl)C
InChI 1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
InChIKey AAAQFGUYHFJNHI-SFHVURJKSA-N
PubChem Compound ID 46943432
Drug Binding Sites of Target  Top
PDB ID: 3P5O      Crystal Structure of the First Bromodomain of Human Brd4 in complex with IBET inhibitor
Method X-ray diffraction Resolution 1.60 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
3.401
PRO82
3.620
PHE83
3.627
GLN85
4.093
VAL87
3.973
LEU92
3.203
LEU94
3.603
Residue
Distance (Å)
TYR97
4.454
CYS136
4.054
TYR139
4.096
ASN140
3.080
ASP145
3.651
ILE146
3.467
MET149
3.607
PDB ID: 7AQT      NMR2 structure of BRD4-BD2 in complex with iBET-762
Method Solution NMR Resolution N.A. Mutation No [2]
PDB Sequence
SEQLKCCSGI
13
LKEMFAKKHA
23
AYAWPFYKPV
33
DVEALGLHDY
43
CDIIKHPMDM
53

STIKSKLEAR
63
EYRDAQEFGA
73
DVRLMFSNCY
83
KYNPPDHEVV
93
AMARKLQDVF
103

EMRFAKMPD
Residue
Distance (Å)
TRP27
2.656
PRO28
2.280
PHE29
2.991
LYS31
4.655
VAL33
2.197
ASP34
3.918
LEU38
2.342
LEU40
1.972
TYR43
4.831
Residue
Distance (Å)
CYS82
3.360
TYR85
1.975
ASN86
2.013
PRO87
4.887
HIS90
2.068
GLU91
4.148
VAL92
2.691
MET95
4.601
References  Top
REF 1 Suppression of inflammation by a synthetic histone mimic. Nature. 2010 Dec 23;468(7327):1119-23.
REF 2 NMR Molecular Replacement Provides New Insights into Binding Modes to Bromodomains of BRD4 and TRIM24. J Med Chem. 2022 Apr 14;65(7):5565-5574.

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