Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T82795 Target Info
Target Name Beta-catenin (CTNNB1)
Synonyms Wnt/beta-catenin signaling pathway; PRO2286; OK/SW-cl.35; Catenin beta-1; CTNNB
Target Type Successful Target
Gene Name CTNNB1
Biochemical Class Beta-catenin
UniProt ID
CTNB1_HUMAN
Drug Binding Sites of Target  Top
Ligand Name: L-serine-O-phosphate Ligand Info
Structure Description Monophosphorylated pSer33 b-Catenin peptide, b-TrCP/Skp1, NRX-2776 ternary complex PDB:6M90
Method X-ray diffraction Resolution 2.05 Å Mutation No [1]
PDB Sequence
LDGIHSGAT
Residue
Distance (Å)
LEU31
4.070
ASP32
1.326
GLY34
1.329
Residue
Distance (Å)
ILE35
3.424
HIS36
3.542
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: 3-[(2~{R})-4-methyl-5-oxidanylidene-2,3-dihydro-1,4-benzoxazepin-2-yl]benzenecarbonitrile Ligand Info
Structure Description Beta-Catenin in complex with compound 6 PDB:7AFW
Method X-ray diffraction Resolution 1.81 Å Mutation No [2]
PDB Sequence
DDAELATRAI
153
PELTKLLNDE
163
DQVVVNKAAV
173
MVHQLSKKEA
183
SRHAIMRSPQ
193

MVSAIVRTMQ
203
NTNDVETARC
213
TAGTLHNLSH
223
HREGLLAIFK
233
SGGIPALVKM
243

LGSPVDSVLF
253
YAITTLHNLL
263
LHQEGAKMAV
273
RLAGGLQKMV
283
ALLNKTNVKF
293

LAITTDCLQI
303
L
Residue
Distance (Å)
THR205
3.412
ASN206
3.271
ASP207
4.129
VAL208
3.357
ALA211
3.571
LYS242
3.338
Residue
Distance (Å)
MET243
3.630
GLY245
3.596
SER246
2.611
PRO247
3.325
VAL248
3.462
VAL251
4.200
Ligand Name: 2-(2-Fluorophenoxy)-3-{[2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid Ligand Info
Structure Description Monophosphorylated pSer33 b-Catenin peptide, b-TrCP/Skp1, NRX-2776 ternary complex PDB:6M90
Method X-ray diffraction Resolution 2.05 Å Mutation No [1]
PDB Sequence
LDGIHSGAT
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J91 or .J912 or .J913 or :3J91;style chemicals stick;color identity;select .C:35 or .C:36 or .C:37 or .C:38 or .C:39; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE35
3.374
HIS36
3.200
SER37
3.484
Residue
Distance (Å)
GLY38
3.634
ALA39
3.985
Ligand Name: 3-{[2-Oxo-4-phenoxy-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid Ligand Info
Structure Description Monophosphorylated pSer33 b-Catenin peptide, b-TrCP/Skp1, NRX-2663 ternary complex PDB:6M92
Method X-ray diffraction Resolution 2.35 Å Mutation No [1]
PDB Sequence
YLDGIHSGA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J8V or .J8V2 or .J8V3 or :3J8V;style chemicals stick;color identity;select .C:30 or .C:32 or .C:35 or .C:36 or .C:37; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TYR30
4.111
ASP32
4.003
ILE35
3.253
Residue
Distance (Å)
HIS36
3.373
SER37
3.609
Ligand Name: 3-({4-[(2,6-Dichlorophenyl)sulfanyl]-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl}amino)benzoic acid Ligand Info
Structure Description Monophosphorylated pSer33 b-Catenin peptide, b-TrCP/Skp1, NRX-103094 ternary complex PDB:6M91
Method X-ray diffraction Resolution 2.40 Å Mutation No [1]
PDB Sequence
SYLDGIHAG
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J97 or .J972 or .J973 or :3J97;style chemicals stick;color identity;select .C:29 or .C:30 or .C:32 or .C:35 or .C:36 or .C:37; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
SER29
3.237
TYR30
4.315
ASP32
3.443
Residue
Distance (Å)
ILE35
3.389
HIS36
3.328
ALA37
3.465
Ligand Name: 2-oxo-N-[3-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide Ligand Info
Structure Description Monophosphorylated pSer33 b-Catenin peptide, b-TrCP/Skp1, NRX-1933 ternary complex PDB:6M93
Method X-ray diffraction Resolution 2.50 Å Mutation No [1]
PDB Sequence
YLDGIHSGAT
40
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J8Y or .J8Y2 or .J8Y3 or :3J8Y;style chemicals stick;color identity;select .C:31 or .C:35 or .C:36 or .C:37 or .C:38; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU31
3.938
ILE35
3.312
HIS36
2.768
Residue
Distance (Å)
SER37
3.394
GLY38
4.958
References  Top
REF 1 Prospective discovery of small molecule enhancers of an E3 ligase-substrate interaction. Nat Commun. 2019 Mar 29;10(1):1402.
REF 2 Getting a Grip on the Undrugged: Targeting beta-Catenin with Fragment-Based Methods. ChemMedChem. 2021 May 6;16(9):1420-1424.

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