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 T90985 Target Info
Target Name Bromodomain testis-specific protein (BRDT)
Synonyms Cancer/testis antigen 9; CT9
Target Type Clinical trial Target
Gene Name BRDT
Biochemical Class Bromodomain
UniProt ID
BRDT_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: 7LEK      Crystal structure of the second bromodomain (BD2) of human BRDT bound to ERK5-IN-1
Method X-ray diffraction Resolution 2.75 Å Mutation No [1]
PDB Sequence
TVKVTEQLRH
275
CSEILKEMLA
285
KKHFSYAWPF
295
YNPVDVNALG
305
LHNYYDVVKN
315

PMDLGTIKEK
325
MDNQEYKDAY
335
KFAADVRLMF
345
MNCYKYNPPD
355
HEVVTMARML
365

QDVFETHFSK
375
IP
Residue
Distance (Å)
TRP293
3.619
PRO294
2.991
PHE295
3.885
ASN297
4.124
VAL299
3.772
ALA303
4.091
LEU304
3.416
LEU306
3.386
Residue
Distance (Å)
TYR309
4.827
CYS348
3.869
TYR351
3.530
ASN352
3.062
HIS356
3.683
GLU357
4.141
VAL358
3.274
MET361
3.635
PDB ID: 7L73      Crystal structure of the first bromodomain (BD1) of human BRDT bound to ERK5-IN-1
Method X-ray diffraction Resolution 1.46 Å Mutation No [1]
PDB Sequence
GAASTNQLQY
34
LQKVVLKDLW
44
KHSFSWPFQR
54
PVDAVKLQLP
64
DYYTIIKNPM
74

DLNTIKKRLE
84
NKYYAKASEC
94
IEDFNTMFSN
104
CYLYNKPGDD
114
IVLMAQALEK
124

LFMQKLSQMP
134
QE
Residue
Distance (Å)
TRP50
3.253
PRO51
3.072
PHE52
3.813
VAL56
3.951
LYS60
3.606
LEU61
3.492
LEU63
3.569
TYR66
4.871
ILE95
3.499
ASN99
3.016
CYS105
4.325
TYR108
4.270
Residue
Distance (Å)
ASN109
3.136
ASP114
3.969
ILE115
3.731
MET118
4.215
PHE126
3.797
MET127
3.487
GLN128
4.398
LEU130
3.513
SER131
3.263
GLN132
3.979
MET133
3.675
GLN135
4.252
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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