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 1-[(2S,4R)-4-[(2-chlorophenyl)amino]-2-methyl-6-(1H-pyrazol-3-yl)-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one Ligand Info
Canonical SMILES CC1CC(C2=C(N1C(=O)C)C=CC(=C2)C3=CC=NN3)NC4=CC=CC=C4Cl
InChI 1S/C21H21ClN4O/c1-13-11-20(24-19-6-4-3-5-17(19)22)16-12-15(18-9-10-23-25-18)7-8-21(16)26(13)14(2)27/h3-10,12-13,20,24H,11H2,1-2H3,(H,23,25)/t13-,20+/m0/s1
InChIKey XRGFSBWBLFRFEN-RNODOKPDSA-N
PubChem Compound ID 135125430
Drug Binding Sites of Target  Top
PDB ID: 6DB0      N-Terminal bromodomain of Human BRD2 with a Tetrahydroquinoline analogue
Method X-ray diffraction Resolution 1.70 Å Mutation No [1]
PDB Sequence
VTNQLQYLHK
84
VVMKALWKHQ
94
FAWPFRQPVD
104
AVKLGLPDYH
114
KIIKQPMDMG
124

TIKRRLENNY
134
YWAASECMQD
144
FNTMFTNCYI
154
YNKPTDDIVL
164
MAQTLEKIFL
174

QKVASMPQE
Residue
Distance (Å)
TRP97
3.537
PRO98
3.258
PHE99
3.503
GLN101
3.805
VAL103
3.884
LYS107
3.284
LEU108
3.627
LEU110
3.537
Residue
Distance (Å)
TYR113
4.242
CYS152
4.126
TYR155
3.935
ASN156
3.160
ASP161
4.900
ILE162
3.560
MET165
4.119
PDB ID: 6DBC      Second bromodomain of Human BRD2 with a Tetrahydroquinoline analogue
Method X-ray diffraction Resolution 1.05 Å Mutation No [2]
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
3.632
PRO371
3.434
PHE372
3.759
VAL376
3.956
LEU381
3.933
LEU383
3.496
TYR386
4.161
Residue
Distance (Å)
CYS425
3.726
TYR428
4.180
ASN429
3.061
HIS433
3.541
ASP434
4.068
VAL435
3.565
MET438
3.934
References  Top
REF 1 N-Terminal bromodomain of Human BRD2 with a Tetrahydroquinoline analogue
REF 2 Second bromodomain of Human BRD2 with a Tetrahydroquinoline analogue

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