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 T42048 Target Info
Target Name Bromodomain-containing protein 3 (BRD3)
Synonyms RING3like protein; RING3L; RING3-like protein; KIAA0043
Target Type Clinical trial Target
Gene Name BRD3
Biochemical Class Bromodomain
UniProt ID
BRD3_HUMAN
Ligand General Information  Top
Ligand Name 11-Cyclopentyl-2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one Ligand Info
Canonical SMILES CCOC1=C(C=CC(=C1)C(=O)N2CCC(CC2)N3CCN(CC3)C)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)C7CCCC7
InChI 1S/C36H46N8O3/c1-4-47-32-23-25(34(45)43-17-15-26(16-18-43)42-21-19-40(2)20-22-42)13-14-29(32)38-36-37-24-31-33(39-36)44(27-9-5-6-10-27)30-12-8-7-11-28(30)35(46)41(31)3/h7-8,11-14,23-24,26-27H,4-6,9-10,15-22H2,1-3H3,(H,37,38,39)
InChIKey XVBGRTMNFNMINE-UHFFFAOYSA-N
PubChem Compound ID 71604307
Drug Binding Sites of Target  Top
PDB ID: 7LAZ      Crystal structure of the first bromodomain (BD1) of human BRD3 bound to ERK5-IN-1
Method X-ray diffraction Resolution 2.30 Å Mutation No [1]
PDB Sequence
EVSNPSKPGR
34
KTNQLQYMQN
44
VVVKTLWKHQ
54
FAWPFYQPVD
64
AIKLNLPDYH
74

KIIKNPMDMG
84
TIKKRLENNY
94
YWSASECMQD
104
FNTMFTNCYI
114
YNKPTDDIVL
124

MAQALEKIFL
134
QKVAQMPQ
Residue
Distance (Å)
TRP57
3.562
PRO58
3.092
PHE59
3.612
GLN61
3.729
VAL63
3.820
LYS67
3.778
LEU68
3.800
LEU70
3.748
Residue
Distance (Å)
TYR73
4.967
CYS112
4.181
TYR115
3.909
ASN116
3.306
ASP121
4.436
ILE122
3.706
MET125
4.248
PDB ID: 7LBT      Crystal structure of the second bromodomain (BD2) of human BRD3 bound to ERK5-IN-1
Method X-ray diffraction Resolution 2.70 Å Mutation No [1]
PDB Sequence
GKLSEHLRYC
315
DSILREMLSK
325
KHAAYAWPFY
335
KPVDAEALEL
345
HDYHDIIKHP
355

MDLSTVKRKM
365
DGREYPDAQG
375
FAADVRLMFS
385
NCYKYNPPDH
395
EVVAMARKLQ
405

DVFEMRFAKM
415
P
Residue
Distance (Å)
TRP332
3.476
PRO333
2.968
PHE334
3.547
LYS336
4.807
PRO337
4.948
VAL338
3.916
LEU343
3.702
Residue
Distance (Å)
LEU345
3.569
TYR348
4.997
CYS387
3.801
TYR390
3.900
ASN391
3.075
VAL397
3.583
MET400
4.409
References  Top
REF 1 Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J Med Chem. 2021 Nov 11;64(21):15772-15786.

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