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-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile Ligand Info
Canonical SMILES CC1CC(C2=C(N1C(=O)C)C=CC(=C2)C3=CC=NN3)NC4=CC=C(C=C4)C#N
InChI 1S/C22H21N5O/c1-14-11-21(25-18-6-3-16(13-23)4-7-18)19-12-17(20-9-10-24-26-20)5-8-22(19)27(14)15(2)28/h3-10,12,14,21,25H,11H2,1-2H3,(H,24,26)/t14-,21+/m0/s1
InChIKey DFHREBKXJWXHKG-LHSJRXKWSA-N
PubChem Compound ID 135124681
Drug Binding Sites of Target  Top
PDB ID: 6DDI      Crystal Structure of the human BRD2 BD1 bromodomain in complex with a Tetrahydroquinoline analogue
Method X-ray diffraction Resolution 1.50 Å Mutation No [1]
PDB Sequence
GRVTNQLQYL
82
HKVVMKALWK
92
HQFAWPFRQP
102
VDAVKLGLPD
112
YHKIIKQPMD
122

MGTIKRRLEN
132
NYYWAASECM
142
QDFNTMFTNC
152
YIYNKPTDDI
162
VLMAQTLEKI
172

FLQKVASMPQ
182
EEQEL
Residue
Distance (Å)
TRP97
3.615
PRO98
3.131
PHE99
3.617
VAL103
3.960
LYS107
3.443
LEU108
3.645
LEU110
3.641
Residue
Distance (Å)
TYR113
3.995
CYS152
3.688
TYR155
3.946
ASN156
2.994
ILE162
3.733
MET165
4.847
PDB ID: 6DDJ      Crystal Structure of the human BRD2 BD2 bromodimain in complex with a Tetrahydroquinoline analogue
Method X-ray diffraction Resolution 1.05 Å Mutation No [1]
PDB Sequence
GSHMQDPEQL
350
KHCNGILKEL
360
LSKKHAAYAW
370
PFYKPVDASA
380
LGLHDYHDII
390

KHPMDLSTVK
400
RKMENRDYRD
410
AQEFAADVRL
420
MFSNCYKYNP
430
PDHDVVAMAR
440

KLQDVFEFRY
450
AKMPD
Residue
Distance (Å)
TRP370
2.732
PRO371
2.780
PHE372
2.862
LYS374
4.677
PRO375
4.919
VAL376
2.177
ASP377
4.590
LEU381
2.681
LEU383
2.376
Residue
Distance (Å)
TYR386
2.806
CYS425
3.348
TYR428
3.000
ASN429
2.300
HIS433
2.760
ASP434
3.474
VAL435
2.416
MET438
3.136
References  Top
REF 1 Bromodomain-Selective BET Inhibitors Are Potent Antitumor Agents against MYC-Driven Pediatric Cancer. Cancer Res. 2020 Sep 1;80(17):3507-3518.

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