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 T00407 Target Info
Target Name HUMAN bromodomain-containing protein 4 (BRD4)
Synonyms Protein HUNK1; HUNK1
Gene Name BRD4
Biochemical Class Bromodomain
UniProt ID
BRD4_HUMAN
Ligand General Information  Top
Ligand Name Lrrk2-IN-1 Ligand Info
Canonical SMILES CN1CCN(CC1)C2CCN(CC2)C(=O)C3=CC(=C(C=C3)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)C)OC
InChI 1S/C31H38N8O3/c1-35-15-17-38(18-16-35)22-11-13-39(14-12-22)29(40)21-9-10-24(27(19-21)42-4)33-31-32-20-26-28(34-31)36(2)25-8-6-5-7-23(25)30(41)37(26)3/h5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34)
InChIKey IWMCPJZTADUIFX-UHFFFAOYSA-N
PubChem Compound ID 46843906
Drug Binding Sites of Target  Top
PDB ID: 5WA5      Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor XMD11-50
Method X-ray diffraction Resolution 1.17 Å Mutation No [1]
PDB Sequence
STNPPPPETS
51
NPNKPKRQTN
61
QLQYLLRVVL
71
KTLWKHQFAW
81
PFQQPVDAVK
91

LNLPDYYKII
101
KTPMDMGTIK
111
KRLENNYYWN
121
AQECIQDFNT
131
MFTNCYIYNK
141

PGDDIVLMAE
151
ALEKLFLQKI
161
NELPT
Residue
Distance (Å)
TRP81
2.441
PRO82
2.538
PHE83
3.055
GLN84
4.753
GLN85
2.784
PRO86
4.982
VAL87
2.395
ASP88
4.759
Residue
Distance (Å)
LEU92
3.009
LEU94
2.942
TYR97
3.395
CYS136
3.551
TYR139
2.209
ASN140
2.382
ILE146
1.629
PDB ID: 5VBO      CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH LRRK2-IN-1
Method X-ray diffraction Resolution 1.30 Å Mutation No [2]
PDB Sequence
SMNPPPPETS
51
NPNKPKRQTN
61
QLQYLLRVVL
71
KTLWKHQFAW
81
PFQQPVDAVK
91

LNLPDYYKII
101
KTPMDMGTIK
111
KRLENNYYWN
121
AQECIQDFNT
131
MFTNCYIYNK
141

PGDDIVLMAE
151
ALEKLFLQKI
161
NELPT
Residue
Distance (Å)
TRP81
2.684
PRO82
2.916
PHE83
2.872
GLN84
4.906
GLN85
2.477
PRO86
4.609
VAL87
2.007
ASP88
4.397
Residue
Distance (Å)
LEU92
2.922
LEU94
2.771
TYR97
3.201
CYS136
2.781
TYR139
2.257
ASN140
2.255
ASP145
4.741
ILE146
2.268
References  Top
REF 1 Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains. ACS Chem Biol. 2018 Sep 21;13(9):2438-2448.
REF 2 Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J Med Chem. 2021 Nov 11;64(21):15772-15786.

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