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 (6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine Ligand Info
Canonical SMILES CC1=NN=C2N1C3=C(C=C(C=C3)C4=CN(N=C4)C)C(CC2)NC5=CC=C(C=C5)Cl
InChI 1S/C22H21ClN6/c1-14-26-27-22-10-8-20(25-18-6-4-17(23)5-7-18)19-11-15(3-9-21(19)29(14)22)16-12-24-28(2)13-16/h3-7,9,11-13,20,25H,8,10H2,1-2H3/t20-/m1/s1
InChIKey MDRXOFSNECSECW-HXUWFJFHSA-N
PubChem Compound ID 139035062
Drug Binding Sites of Target  Top
PDB ID: 6K05      Crystal structure of BRD2(BD1)with ligand BY27 bound
Method X-ray diffraction Resolution 1.94 Å Mutation No [1]
PDB Sequence
TNQLQYLHKV
85
VMKALWKHQF
95
AWPFRQPVDA
105
VKLGLPDYHK
115
IIKQPMDMGT
125

IKRRLENNYY
135
WAASECMQDF
145
NTMFTNCYIY
155
NKPTDDIVLM
165
AQTLEKIFLQ
175

KVASMPQE
Residue
Distance (Å)
TRP97
3.712
PRO98
2.595
PHE99
2.618
GLN101
4.817
VAL103
3.492
LYS107
2.360
LEU108
2.848
Residue
Distance (Å)
LEU110
2.832
TYR113
3.931
CYS152
3.755
TYR155
3.576
ASN156
2.653
ILE162
3.221
MET165
3.487
PDB ID: 6K04      Crystal structure of BRD2(BD2)with ligand BY27 bound
Method X-ray diffraction Resolution 1.25 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

EFRYAKMP
Residue
Distance (Å)
TRP370
3.536
PRO371
2.870
PHE372
2.935
LYS374
4.545
PRO375
4.793
VAL376
3.073
LEU381
3.143
LEU383
2.816
Residue
Distance (Å)
TYR386
4.203
CYS425
3.743
TYR428
3.972
ASN429
2.946
HIS433
3.524
ASP434
3.963
VAL435
2.981
MET438
3.142
References  Top
REF 1 Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins. Eur J Med Chem. 2019 Nov 15;182:111633.

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