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-(5-{[(2-fluorophenyl)carbamoyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1H-indol-4-yl}-2,2,2-trifluoroethane-1-sulfonamide Ligand Info
Canonical SMILES CC(C1=CC=CC=N1)(C2=CC=CC=N2)N3C=CC4=C(C=C(C=C43)C5=CN(C(=O)C(=C5)NC(=O)NC6=CC=CC=C6F)C)NS(=O)(=O)CC(F)(F)F
InChI 1S/C35H29F4N7O4S/c1-34(30-11-5-7-14-40-30,31-12-6-8-15-41-31)46-16-13-24-27(44-51(49,50)21-35(37,38)39)17-22(19-29(24)46)23-18-28(32(47)45(2)20-23)43-33(48)42-26-10-4-3-9-25(26)36/h3-20,44H,21H2,1-2H3,(H2,42,43,48)
InChIKey RFUGSFUWHIKRES-UHFFFAOYSA-N
PubChem Compound ID 164885933
Drug Binding Sites of Target  Top
PDB ID: 7RUH      Bromodomain-containing protein 4 (BRD4) bromodomain 2 (BD2) complexed with XR844
Method X-ray diffraction Resolution 1.70 Å Mutation No [1]
PDB Sequence
SKVSEQLKCS
358
GILKEMFAKK
368
HAAYAWPFYK
378
PVDVEALGLH
388
DYDIIKHPMD
399

MSTIKSKLEA
409
REYRDAQEFG
419
ADVRLMFSNC
429
YKYNPPDHEV
439
VAMARKLQDV
449

FEMRFAKMPD
459
E
Residue
Distance (Å)
TRP374
2.987
PRO375
3.291
PHE376
3.600
TYR377
3.276
LYS378
2.973
PRO379
3.644
VAL380
3.643
ASP381
3.040
LEU385
3.633
LEU387
3.713
Residue
Distance (Å)
TYR390
4.553
CYS429
4.272
TYR432
3.487
ASN433
2.648
PRO434
2.842
HIS437
3.765
GLU438
3.488
VAL439
3.886
MET442
3.534
PDB ID: 7RUI      Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with XR844
Method X-ray diffraction Resolution 1.35 Å Mutation No [2]
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
3.043
PRO82
3.339
PHE83
3.626
GLN84
3.455
GLN85
3.089
PRO86
3.502
VAL87
3.566
ASP88
2.975
LYS91
3.077
LEU92
3.570
Residue
Distance (Å)
LEU94
3.761
TYR97
4.143
CYS136
4.341
TYR139
3.471
ASN140
2.796
ASP144
4.892
ASP145
3.415
ILE146
3.717
MET149
3.859
References  Top
REF 1 Bromodomain-containing protein 4 (BRD4) bromodomain 2 (BD2) complexed with XR844
REF 2 Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with XR844

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