Target Binding Site Detail

Content Navigation (  All   None )                                      
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 4-[[4-[[3-(~{tert}-Butylsulfonylamino)-4-Chloranyl-Phenyl]amino]-5-Methyl-Pyrimidin-2-Yl]amino]-2-Fluoranyl-~{n}-(1-Methylpiperidin-4-Yl)benzamide Ligand Info
Canonical SMILES CC1=CN=C(N=C1NC2=CC(=C(C=C2)Cl)NS(=O)(=O)C(C)(C)C)NC3=CC(=C(C=C3)C(=O)NC4CCN(CC4)C)F
InChI 1S/C28H35ClFN7O3S/c1-17-16-31-27(34-19-6-8-21(23(30)14-19)26(38)33-18-10-12-37(5)13-11-18)35-25(17)32-20-7-9-22(29)24(15-20)36-41(39,40)28(2,3)4/h6-9,14-16,18,36H,10-13H2,1-5H3,(H,33,38)(H2,31,32,34,35)
InChIKey RBZRCEPYYVFROZ-UHFFFAOYSA-N
PubChem Compound ID 118889467
Drug Binding Sites of Target  Top
PDB ID: 5F63      Crystal structure of the first bromodomain of human BRD4 in complex with SG3-179
Method X-ray diffraction Resolution 1.45 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
2.208
PRO82
2.486
PHE83
2.982
GLN85
3.606
VAL87
2.538
ASP88
4.971
LEU92
2.609
ASN93
2.580
LEU94
2.755
Residue
Distance (Å)
TYR97
3.447
MET132
4.807
ASN135
4.938
CYS136
3.060
TYR139
2.586
ASN140
2.092
ASP145
2.634
ILE146
2.371
MET149
2.861
PDB ID: 7KO0      Crystal structure of the second bromodomain (BD2) of human BRD4 bound to SG3-179
Method X-ray diffraction Resolution 1.90 Å Mutation No [2]
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
3.560
PRO375
3.248
PHE376
3.585
VAL380
3.658
LEU385
3.321
LEU387
3.801
TYR390
4.723
Residue
Distance (Å)
CYS429
3.985
TYR432
3.901
ASN433
2.838
HIS437
3.559
GLU438
3.590
VAL439
3.452
MET442
3.873
References  Top
REF 1 Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics. Mol Cancer Ther. 2017 Jun;16(6):1054-1067.
REF 2 Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J Med Chem. 2021 Nov 11;64(21):15772-15786.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.