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 XMD8-92 Ligand Info
Canonical SMILES CCOC1=C(C=CC(=C1)N2CCC(CC2)O)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4C)C
InChI 1S/C26H30N6O3/c1-4-35-23-15-17(32-13-11-18(33)12-14-32)9-10-20(23)28-26-27-16-22-24(29-26)30(2)21-8-6-5-7-19(21)25(34)31(22)3/h5-10,15-16,18,33H,4,11-14H2,1-3H3,(H,27,28,29)
InChIKey QAPAJIZPZGWAND-UHFFFAOYSA-N
PubChem Compound ID 46843772
Drug Binding Sites of Target  Top
PDB ID: 5LRQ      BRD4 in complex with ERK5 inhibitor XMD8-92
Method X-ray diffraction Resolution 1.70 Å Mutation No [1]
PDB Sequence
SMNPPPPETS
51
NPNKPKAQTN
61
QLQYLLRVVL
71
KTLWKHQFAW
81
PFQQPVDAVK
91

LNLPDYYKII
101
KTPMDMGTIK
111
KRLENNYYWN
121
AQECIQDFNT
131
MFTNCYIYNK
141

PGDDIVLMAE
151
ALEKLFLQKI
161
NE
Residue
Distance (Å)
TRP81
3.514
PRO82
2.955
PHE83
3.737
GLN85
3.515
PRO86
4.829
VAL87
3.836
LEU92
3.481
Residue
Distance (Å)
LEU94
3.563
TYR97
4.653
CYS136
3.886
TYR139
3.968
ASN140
3.070
ILE146
3.667
PDB ID: 7K6H      Crystal structure of the first bromodomain (BD1) of human BRD4 bound to XMD8-92
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
2.742
PRO82
2.969
PHE83
2.745
GLN84
4.999
GLN85
2.616
PRO86
4.732
VAL87
2.107
ASP88
4.565
Residue
Distance (Å)
LEU92
2.868
LEU94
2.811
TYR97
3.031
CYS136
3.635
TYR139
2.065
ASN140
2.180
ILE146
2.103
References  Top
REF 1 Identification of a novel orally bioavailable ERK5 inhibitor with selectivity over p38Alpha and BRD4. Eur J Med Chem. 2019 Sep 15;178:530-543.
REF 2 Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J Med Chem. 2021 Nov 11;64(21):15772-15786.

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