Target Binding Site Detail

Content Navigation (  All   None )                                      
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 tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-8,11,12-triaza-1-azoniatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaen-9-yl]acetate Ligand Info
Canonical SMILES CC1=C(SC2=C1C(=NC(C3=NNC(=[N+]32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C
InChI 1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/p+1/t17-/m0/s1
InChIKey DNVXATUJJDPFDM-KRWDZBQOSA-O
PubChem Compound ID 49867179
Drug Binding Sites of Target  Top
PDB ID: 3S91      Crystal Structure of the first bromodomain of human BRD3 in complex with the inhibitor JQ1
Method X-ray diffraction Resolution 2.06 Å Mutation No [1]
PDB Sequence
TNQLQYMQNV
45
VVKTLWKHQF
55
AWPFYQPVDA
65
IKLNLPDYHK
75
IIKNPMDMGT
85

IKKRLENNYY
95
WSASECMQDF
105
NTMFTNCYIY
115
NKPTDDIVLM
125
AQALEKIFLQ
135

KVAQMPQ
Residue
Distance (Å)
TRP57
3.494
PRO58
3.371
PHE59
3.767
VAL63
3.496
LEU68
3.698
LEU70
3.700
TYR73
4.548
Residue
Distance (Å)
CYS112
4.293
TYR115
3.951
ASN116
3.180
ASP121
3.803
ILE122
3.532
MET125
3.484
PDB ID: 3S92      Crystal Structure of the second bromodomain of human BRD3 in complex with the inhibitor JQ1
Method X-ray diffraction Resolution 1.36 Å Mutation No [2]
PDB Sequence
KLSEHLRYCD
316
SILREMLSKK
326
HAAYAWPFYK
336
PVDAEALELH
346
DYHDIIKHPM
356

DLSTVKRKMD
366
GREYPDAQGF
376
AADVRLMFSN
386
CYKYNPPDHE
396
VVAMARKLQD
406

VFEMRFAKMP
416
Residue
Distance (Å)
TRP332
3.786
PRO333
3.530
PHE334
3.715
VAL338
3.633
LEU343
3.599
LEU345
3.613
TYR348
4.776
Residue
Distance (Å)
CYS387
3.915
TYR390
4.214
ASN391
3.106
HIS395
3.641
GLU396
3.481
VAL397
3.675
MET400
3.575
References  Top
REF 1 Crystal Structure of the first bromodomain of human BRD3 in complex with the inhibitor JQ1
REF 2 Crystal Structure of the second bromodomain of human BRD3 in complex with the inhibitor JQ1

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.