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 T86597 Target Info
Target Name HUMAN bromodomain-containing protein 2 (BRD2)
Synonyms Really interesting new gene 3 protein; RING3; O27.1.1; KIAA9001
Gene Name BRD2
Biochemical Class Bromodomain
UniProt ID
BRD2_HUMAN
Ligand General Information  Top
Ligand Name ET bromodomain inhibitor Ligand Info
Canonical SMILES CCC(C1C2=NN=C(N2C3=C(C=C(C=C3)OC)C(=N1)C4=CC=C(C=C4)Cl)C)C(=O)OC
InChI 1S/C23H23ClN4O3/c1-5-17(23(29)31-4)21-22-27-26-13(2)28(22)19-11-10-16(30-3)12-18(19)20(25-21)14-6-8-15(24)9-7-14/h6-12,17,21H,5H2,1-4H3/t17-,21+/m1/s1
InChIKey WGMDCNPABCIZCD-UTKZUKDTSA-N
PubChem Compound ID 86277843
Drug Binding Sites of Target  Top
PDB ID: 4QEW      Crystal structure of BRD2(BD2) mutant with ligand ET bound (METHYL (2R)- 2-[(4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4H-[1,2,4]TRIAZOLO[4,3-A][1, 4]BENZODIAZEPIN-4-YL]BUTANOATE)
Method X-ray diffraction Resolution 1.70 Å Mutation Yes [1]
PDB Sequence
GKLSEQLKHC
353
NGILKELLSK
363
KHAAYAWPFY
373
KPVDASALGA
383
HDYHDIIKHP
393

MDLSTVKRKM
403
ENRDYRDAQE
413
FAADVRLMFS
423
NCYKYNPPDH
433
DVVAMARKLQ
443

DVFEFRYAKM
453
PD
Residue
Distance (Å)
TRP370
3.372
PRO371
3.378
PHE372
3.590
VAL376
3.332
LEU381
4.073
ALA383
3.801
TYR386
3.291
Residue
Distance (Å)
CYS425
4.045
TYR428
3.416
ASN429
3.041
ASP434
3.960
VAL435
3.561
MET438
3.994
PDB ID: 5O3A      Human Brd2(BD2) mutant in complex with ET
Method X-ray diffraction Resolution 2.40 Å Mutation Yes [2]
PDB Sequence
SEQLKHCNGI
356
LKELLSKKHA
366
AYAWPFYKPV
376
DASALGVHDY
386
HDIIKHPMDL
396

STVKRKMENR
406
DYRDAQEFAA
416
DVRLMFSNCY
426
KYNPPDHDVV
436
AMARKLQDVF
446

EFRYAKMP
Residue
Distance (Å)
TRP370
2.977
PRO371
2.795
PHE372
2.751
LYS374
4.624
PRO375
4.960
VAL376
2.846
ALA378
3.996
LEU381
2.931
GLY382
4.862
Residue
Distance (Å)
VAL383
2.630
TYR386
3.563
CYS425
3.632
TYR428
2.634
ASN429
2.446
HIS433
3.037
ASP434
3.450
VAL435
3.435
MET438
3.061
References  Top
REF 1 Chemical biology. A bump-and-hole approach to engineer controlled selectivity of BET bromodomain chemical probes. Science. 2014 Oct 31;346(6209):638-41.
REF 2 Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci. 2018 Jan 24;9(9):2452-2468.

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