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 T86399 Target Info
Target Name Bromodomain-containing protein 2 (BRD2)
Synonyms Really interesting new gene 3 protein; RING3; O27.1.1; KIAA9001
Target Type Clinical trial Target
Gene Name BRD2
Biochemical Class Bromodomain
UniProt ID
BRD2_HUMAN
Ligand General Information  Top
Ligand Name 4-[(2s,4r)-1-Acetyl-4-[(4-Chlorophenyl)amino]-2-Methyl-1,2,3,4-Tetrahydroquinolin-6-Yl]benzoic Acid Ligand Info
Canonical SMILES CC1CC(C2=C(N1C(=O)C)C=CC(=C2)C3=CC=C(C=C3)C(=O)O)NC4=CC=C(C=C4)Cl
InChI 1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
InChIKey FAWSUKOIROHXAP-NPMXOYFQSA-N
PubChem Compound ID 52912222
Drug Binding Sites of Target  Top
PDB ID: 4UYG      C-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A)
Method X-ray diffraction Resolution 2.50 Å Mutation No [1]
PDB Sequence
SEQLKHCNGI
356
LKELLSKKHA
366
AYAWPFYKPV
376
DASALGLHDY
386
HDIIKHPMDL
396

STVKRKMENR
406
DYRDAQEFAA
416
DVRLMFSNCY
426
KYNPPDHDVV
436
AMARKLQDVF
446

EFRYAKMPD
Residue
Distance (Å)
TRP370
3.654
PRO371
3.435
PHE372
4.038
VAL376
3.725
LEU381
3.683
LEU383
3.291
TYR386
4.110
Residue
Distance (Å)
CYS425
3.385
TYR428
4.231
ASN429
2.883
HIS433
3.756
ASP434
3.932
VAL435
3.670
MET438
3.861
PDB ID: 4UYF      N-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A)
Method X-ray diffraction Resolution 1.60 Å Mutation No [1]
PDB Sequence
> Chain A
NPGRVTNQLQ
80
YLHKVVMKAL
90
WKHQFAWPFR
100
QPVDAVKLGL
110
PDYHKIIKQP
120

MDMGTIKRRL
130
ENNYYWAASE
140
CMQDFNTMFT
150
NCYIYNKPTD
160
DIVLMAQTLE
170

KIFLQKVASM
180
PQEEQELVV
> Chain B
TNQLQYLHKV
85
VMKALWKHQF
95
AWPFRQPVDA
105
VKLGLPDYHK
115
IIKQPMDMGT
125

IKRRLENNYY
135
WAASECMQDF
145
NTMFTNCYIY
155
NKPTDDIVLM
165
AQTLEKIFLQ
175

KVASMPQE
Residue [Chain]
Distance (Å)
TRP97[A]
3.559
PRO98[A]
3.304
PHE99[A]
3.632
VAL103[A]
4.006
LYS107[A]
3.122
LEU108[A]
3.526
LEU110[A]
3.707
TYR113[A]
4.087
CYS152[A]
3.778
TYR155[A]
4.032
ASN156[A]
3.017
ILE162[A]
3.725
MET165[A]
4.737
Residue [Chain]
Distance (Å)
TRP97[B]
3.548
PRO98[B]
3.385
PHE99[B]
3.674
GLN101[B]
4.054
VAL103[B]
3.910
LEU108[B]
3.703
LEU110[B]
3.675
TYR113[B]
4.063
CYS152[B]
3.779
TYR155[B]
4.064
ASN156[B]
3.135
ILE162[B]
3.715
MET165[B]
4.722
References  Top
REF 1 The discovery of I-BET726 (GSK1324726A), a potent tetrahydroquinoline ApoA1 up-regulator and selective BET bromodomain inhibitor. J Med Chem. 2014 Oct 9;57(19):8111-31.

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