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 T46216 Target Info
Target Name Bromodomain-containing protein 9 (BRD9)
Synonyms Rhabdomyosarcoma antigen MU-RMS-40.8
Target Type Literature-reported Target
Gene Name BRD9
Biochemical Class Bromodomain
UniProt ID
BRD9_HUMAN
Ligand General Information  Top
Ligand Name I-BRD9 Ligand Info
Canonical SMILES CCN1C=C(C2=C(C1=O)C=C(S2)C(=NC3CCS(=O)(=O)CC3)N)C4=CC(=CC=C4)C(F)(F)F
InChI 1S/C22H22F3N3O3S2/c1-2-28-12-17(13-4-3-5-14(10-13)22(23,24)25)19-16(21(28)29)11-18(32-19)20(26)27-15-6-8-33(30,31)9-7-15/h3-5,10-12,15H,2,6-9H2,1H3,(H2,26,27)
InChIKey WRUWGLUCNBMGPS-UHFFFAOYSA-N
PubChem Compound ID 91668541
Drug Binding Sites of Target  Top
PDB ID: 6V1B      Crystal structure of the bromodomain of human BRD9 bound to I-BRD9
Method X-ray diffraction Resolution 1.35 Å Mutation No [1]
PDB Sequence
ESTPIQQLLE
146
HFLRQLQRKD
156
PHGFFAFPVT
166
DAIAPGYSMI
176
IKHPMDFGTM
186

KDKIVANEYK
196
SVTEFKADFK
206
LMCDNAMTYN
216
RPDTVYYKLA
226
KKILHAGFKM
236

MSKERLLALK
246
RSMS
Residue
Distance (Å)
PHE160
2.282
PHE161
2.669
VAL165
2.611
THR166
4.970
ILE169
3.219
ALA170
3.249
PRO171
3.526
TYR173
3.630
Residue
Distance (Å)
ALA212
2.829
TYR215
2.523
ASN216
2.010
ARG217
1.999
THR220
2.351
TYR222
2.146
ALA226
4.825
PDB ID: 4UIW      BROMODOMAIN OF HUMAN BRD9 WITH N-(1,1-dioxo-1-thian-4-yl)-5-ethyl-4- oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c-pyridine-2- carboximidamide
Method X-ray diffraction Resolution 1.73 Å Mutation No [2]
PDB Sequence
STPIQQLLEH
31
FLRQLQRKDP
41
HGFFAFPVTD
51
AIAPGYSMII
61
KHPMDFGTMK
71

DKIVANEYKS
81
VTEFKADFKL
91
MCDNAMTYNR
101
PDTVYYKLAK
111
KILHAGFKMM
121

S
Residue
Distance (Å)
PHE44
3.294
PHE45
3.530
VAL49
3.579
ILE53
2.797
ALA54
3.713
PRO55
4.281
TYR57
4.302
Residue
Distance (Å)
ALA96
4.082
TYR99
3.300
ASN100
2.916
ARG101
2.939
THR104
3.668
TYR106
3.274
References  Top
REF 1 Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains. J Med Chem. 2020 Mar 26;63(6):3227-3237.
REF 2 Discovery of I-BRD9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition. J Med Chem. 2016 Feb 25;59(4):1425-39.

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