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 S,S-(2-Hydroxyethyl)Thiocysteine Ligand Info
Canonical SMILES C(CSSCC(C(=O)O)N)O
InChI 1S/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1
InChIKey YPUBRSXDQSFQBA-BYPYZUCNSA-N
PubChem Compound ID 170018
Drug Binding Sites of Target  Top
PDB ID: 6C7Q      BRD4 BD2 in complex with compound CE277
Method X-ray diffraction Resolution 1.51 Å Mutation No [1]
PDB Sequence
KVSEQLKCSG
359
ILKEMFAKKH
369
AAYAWPFYKP
379
VDVEALGLHD
389
YDIIKHPMDM
400

STIKSKLEAR
410
EYRDAQEFGA
420
DVRLMFSNCY
430
KYNPPDHEVV
440
AMARKLQDVF
450

EMRFAKMPDE
460
Residue
Distance (Å)
GLU352
3.012
GLN353
3.100
LEU354
3.293
LYS355
1.366
CYS357
1.335
SER358
3.299
GLY359
3.145
ILE360
2.900
VAL382
4.330
LEU387
4.801
ASP389
3.370
Residue
Distance (Å)
TYR390
1.333
ASP392
1.347
ILE393
3.321
ILE394
2.875
LYS395
3.641
HIS396
4.842
PRO397
3.717
ARG453
2.976
LYS456
3.757
MET457
3.569
PRO458
3.807
PDB ID: 5UOO      BRD4 bromodomain 2 in complex with CD161
Method X-ray diffraction Resolution 1.69 Å Mutation No [2]
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)
GLU352
3.027
GLN353
3.152
LEU354
3.272
LYS355
1.342
CYS357
1.350
SER358
3.280
GLY359
3.119
ILE360
2.883
VAL382
4.396
LEU387
4.813
ASP389
3.358
Residue
Distance (Å)
TYR390
1.351
ASP392
1.349
ILE393
3.329
ILE394
2.786
LYS395
3.679
HIS396
4.853
PRO397
3.700
ARG453
2.995
LYS456
3.713
MET457
3.579
PRO458
3.775
PDB ID: 7RUH      Bromodomain-containing protein 4 (BRD4) bromodomain 2 (BD2) complexed with XR844
Method X-ray diffraction Resolution 1.70 Å Mutation No [3]
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)
GLU352
3.128
GLN353
3.100
LEU354
3.240
LYS355
1.333
CYS357
1.333
SER358
3.272
GLY359
3.172
ILE360
2.850
LEU361
4.995
VAL382
4.487
LEU387
4.783
HIS388
4.856
Residue
Distance (Å)
ASP389
3.382
TYR390
1.328
ASP392
1.327
ILE393
3.327
ILE394
2.738
LYS395
3.778
HIS396
4.915
PRO397
3.664
ARG453
3.123
LYS456
3.750
MET457
3.657
PRO458
4.126
PDB ID: 4Z93      BRD4 bromodomain 2 in complex with gamma-carboline-containing compound, number 18.
Method X-ray diffraction Resolution 1.27 Å Mutation No [4]
PDB Sequence
KVSEQLKCSG
359
ILKEMFAKKH
369
AAYAWPFYKP
379
VDVEALGLHD
389
YDIIKHPMDM
400

STIKSKLEAR
410
EYRDAQEFGA
420
DVRLMFSNCY
430
KYNPPDHEVV
440
AMARKLQDVF
450

EMRFAKMPDE
460
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:352 or .A:353 or .A:354 or .A:355 or .A:357 or .A:358 or .A:359 or .A:360 or .A:361 or .A:382 or .A:387 or .A:389 or .A:390 or .A:392 or .A:393 or .A:394 or .A:395 or .A:396 or .A:397 or .A:453 or .A:454 or .A:456 or .A:457 or .A:458; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU352
3.024
GLN353
3.112
LEU354
3.293
LYS355
1.355
CYS357
1.348
SER358
3.184
GLY359
2.671
ILE360
1.904
LEU361
4.284
VAL382
3.056
LEU387
4.792
ASP389
3.316
Residue
Distance (Å)
TYR390
1.314
ASP392
1.337
ILE393
2.923
ILE394
2.780
LYS395
2.040
HIS396
4.743
PRO397
3.015
ARG453
2.079
PHE454
4.414
LYS456
2.918
MET457
2.996
PRO458
3.190
References  Top
REF 1 Structure-Based Discovery of CF53 as a Potent and Orally Bioavailable Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitor. J Med Chem. 2018 Jul 26;61(14):6110-6120.
REF 2 Structure-Based Discovery of 4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethylisoxazole (CD161) as a Potent and Orally Bioavailable BET Bromodomain Inhibitor. J Med Chem. 2017 May 11;60(9):3887-3901.
REF 3 Bromodomain-containing protein 4 (BRD4) bromodomain 2 (BD2) complexed with XR844
REF 4 Structure-Based Design of -Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors. J Med Chem. 2015 Jun 25;58(12):4927-39.

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