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 N-(1-[1,1-di(pyridin-2-yl)ethyl]-6-{1-methyl-6-oxo-5-[(piperidin-4-yl)amino]-1,6-dihydropyridin-3-yl}-1H-indol-4-yl)ethanesulfonamide Ligand Info
Canonical SMILES CCS(=O)(=O)NC1=C2C=CN(C2=CC(=C1)C3=CN(C(=O)C(=C3)NC4CCNCC4)C)C(C)(C5=CC=CC=N5)C6=CC=CC=N6
InChI 1S/C33H37N7O3S/c1-4-44(42,43)38-27-19-23(24-20-28(32(41)39(3)22-24)37-25-11-16-34-17-12-25)21-29-26(27)13-18-40(29)33(2,30-9-5-7-14-35-30)31-10-6-8-15-36-31/h5-10,13-15,18-22,25,34,37-38H,4,11-12,16-17H2,1-3H3
InChIKey RDWRDUFEWMSPGQ-UHFFFAOYSA-N
PubChem Compound ID 156583302
Drug Binding Sites of Target  Top
PDB ID: 7JKZ      Bromodomain-containing protein 4 (BRD4) bromodomain 2 (BD2) complexed with YF3-126
Method X-ray diffraction Resolution 2.49 Å Mutation No [1]
PDB Sequence
KVSEQLKCCS
358
GILKEMFAKK
368
HAAYAWPFYK
378
PVDVEALGLH
388
DYCDIIKHPM
398

DMSTIKSKLE
408
AREYRDAQEF
418
GADVRLMFSN
428
CYKYNPPDHE
438
VVAMARKLQD
448

VFEMRFAKMP
458
D
Residue
Distance (Å)
TRP374
3.367
PRO375
3.368
PHE376
3.510
TYR377
4.410
LYS378
3.631
PRO379
3.484
VAL380
3.622
ASP381
2.755
LEU385
3.771
Residue
Distance (Å)
LEU387
3.578
TYR390
4.749
CYS429
4.002
TYR432
3.563
ASN433
3.013
HIS437
3.798
GLU438
4.369
VAL439
3.814
MET442
3.822
PDB ID: 7JKY      Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with YF3-126
Method X-ray diffraction Resolution 1.16 Å Mutation No [1]
PDB Sequence
LENPPPPETS
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
3.451
PRO82
3.593
PHE83
3.612
GLN84
4.839
GLN85
3.721
PRO86
3.509
VAL87
3.471
ASP88
2.809
LYS91
2.912
Residue
Distance (Å)
LEU92
3.553
LEU94
4.098
TYR97
4.162
CYS136
4.424
TYR139
4.074
ASN140
3.006
ASP145
3.347
ILE146
3.799
MET149
3.817
References  Top
REF 1 Novel Pyrrolopyridone Bromodomain and Extra-Terminal Motif (BET) Inhibitors Effective in Endocrine-Resistant ER+ Breast Cancer with Acquired Resistance to Fulvestrant and Palbociclib. J Med Chem. 2020 Jul 9;63(13):7186-7210.

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