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 T00407 Target Info
Target Name HUMAN bromodomain-containing protein 4 (BRD4)
Synonyms Protein HUNK1; HUNK1
Gene Name BRD4
Biochemical Class Bromodomain
UniProt ID
BRD4_HUMAN
Ligand General Information  Top
Ligand Name Colchicine Ligand Info
Canonical SMILES CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
InChI 1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
InChIKey IAKHMKGGTNLKSZ-INIZCTEOSA-N
PubChem Compound ID 6167
Drug Binding Sites of Target  Top
PDB ID: 6AJZ      Joint nentron and X-ray structure of BRD4 in complex with colchicin
Method X-ray diffraction Resolution 1.30 Å Mutation No [1]
PDB Sequence
MHHHHHHMST
43
NPPPPETSNP
53
NKPKRQTNQL
63
QYLLRVVLKT
73
LWKHQFAWPF
83

QQPVDAVKLN
93
LPDYYKIIKT
103
PMDMGTIKKR
113
LENNYYWNAQ
123
ECIQDFNTMF
133

TNCYIYNKPG
143
DDIVLMAEAL
153
EKLFLQKINE
163
LPT
Residue
Distance (Å)
TRP81
2.213
PRO82
2.792
PHE83
2.974
VAL87
2.445
LYS91
4.536
LEU92
2.768
ASN93
4.894
LEU94
2.283
TYR97
3.298
MET132
4.771
Residue
Distance (Å)
CYS136
3.188
TYR139
2.875
ASN140
2.026
LYS141
4.327
ASP144
2.645
ASP145
4.615
ILE146
2.457
VAL147
4.591
MET149
4.264
PDB ID: 6IN1      Crystal structure of the first bromodomain of BRD4 in complex with 18-Crown-6
Method X-ray diffraction Resolution 1.50 Å Mutation No [2]
PDB Sequence
HHMSTNPPPP
48
ETSNPNKPKR
58
QTNQLQYLLR
68
VVLKTLWKHQ
78
FAWPFQQPVD
88

AVKLNLPDYY
98
KIIKTPMDMG
108
TIKKRLENNY
118
YWNAQECIQD
128
FNTMFTNCYI
138

YNKPGDDIVL
148
MAEALEKLFL
158
QKINELPT
Residue
Distance (Å)
TRP81
3.750
PRO82
3.447
PHE83
3.636
VAL87
3.603
LEU92
3.868
LEU94
3.568
Residue
Distance (Å)
TYR97
4.075
CYS136
4.364
TYR139
3.919
ASN140
2.815
ASP144
3.396
ILE146
3.447
PDB ID: 4LZR      Crystal Structure of BRD4(1) bound to Colchicine
Method X-ray diffraction Resolution 1.85 Å Mutation No [3]
PDB Sequence
AMNPPPPETS
51
NPNKPKRQTN
61
QLEYLLRVVL
71
KTLWKHQFAW
81
PFQQPVDAVK
91

LNLPDYYKII
101
KTPMDMGTIK
111
KRLEDNYYWN
121
AQECIQDFNT
131
MFTNCYIYNK
141

PGDDIVLMAE
151
ALESLFLQKI
161
NELPTEE
Residue
Distance (Å)
TRP81
3.611
PRO82
3.393
PHE83
3.581
VAL87
3.610
LEU92
3.825
LEU94
3.465
Residue
Distance (Å)
TYR97
3.989
CYS136
4.400
TYR139
3.762
ASN140
2.866
ASP144
3.726
ILE146
3.639
References  Top
REF 1 Structural and thermodynamic characterization of the binding of isoliquiritigenin to the first bromodomain of BRD4. FEBS J. 2019 May;286(9):1656-1667.
REF 2 Crown Ethers as Transthyretin Amyloidogenesis Inhibitor
REF 3 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading. Angew Chem Int Ed Engl. 2013 Dec 23;52(52):14055-9.

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