Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T45593 Target Info
Target Name Microtubule-associated protein tau (MAPT)
Synonyms tau; Paired helical filamenttau; Paired helical filament-tau; Neurofibrillary tangle protein; MTBT1; MAPTL
Target Type Clinical trial Target
Gene Name MAPT
UniProt ID
TAU_HUMAN
Drug Binding Sites of Target  Top
Ligand Name: L-serine-O-phosphate Ligand Info
Structure Description Crystal structure of C-terminal modified Tau peptide-hybrid 4.2f-II with 14-3-3sigma PDB:6FBW
Method X-ray diffraction Resolution 1.45 Å Mutation No [1]
PDB Sequence
RTPLPG
Residue
Distance (Å)
THR3
3.526
PRO4
1.327
Residue
Distance (Å)
LEU6
1.324
PRO7
2.909
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Ligand Name: D-Alanine Ligand Info
Structure Description Crystal structure of C-terminal modified Tau peptide-hybrid 3.2d with 14-3-3sigma PDB:6FI5
Method X-ray diffraction Resolution 1.70 Å Mutation No [1]
PDB Sequence
TPLP
Residue
Distance (Å)
LEU6
3.519
Residue
Distance (Å)
PRO7
1.329
Ligand Name: (2~{R})-2-[(~{S})-(3-methoxyphenyl)-phenyl-methyl]pyrrolidine Ligand Info
Structure Description Crystal structure of C-terminal modified Tau peptide-hybrid 4.2f-II with 14-3-3sigma PDB:6FBW
Method X-ray diffraction Resolution 1.45 Å Mutation No [1]
PDB Sequence
RTPLPG
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D4K or .D4K2 or .D4K3 or :3D4K;style chemicals stick;color identity;select .B:6 or .B:7 or .B:8; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU6
2.807
PRO7
2.982
Residue
Distance (Å)
GLY8
1.338
Ligand Name: (2s)-2-(2-Methoxyethyl)pyrrolidine Ligand Info
Structure Description Crystal structure of C-terminal modified Tau peptide-hybrid 109B with 14-3-3sigma PDB:4Y32
Method X-ray diffraction Resolution 1.70 Å Mutation No [2]
PDB Sequence
RTPLPT
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .49F or .49F2 or .49F3 or :349F;style chemicals stick;color identity;select .C:215 or .C:217; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU215
3.767
Residue
Distance (Å)
THR217
1.768
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Ligand Name: (S)-(-)-2-(Diphenylmethyl)pyrrolidine Ligand Info
Structure Description Crystal structure of C-terminal modified Tau peptide-hybrid 3.2d with 14-3-3sigma PDB:6FI5
Method X-ray diffraction Resolution 1.70 Å Mutation No [1]
PDB Sequence
TPLP
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .60H or .60H2 or .60H3 or :360H;style chemicals stick;color identity;select .B:6 or .B:7; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU6
2.733
Residue
Distance (Å)
PRO7
3.644
Ligand Name: orange G free acid Ligand Info
Structure Description Structure of an amyloid forming peptide VQIVYK from the TAU protein in complex with orange G PDB:3OVL
Method X-ray diffraction Resolution 1.81 Å Mutation No [3]
PDB Sequence
VQIVYK
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ORA or .ORA2 or .ORA3 or :3ORA;style chemicals stick;color identity;select .A:2 or .A:4 or .A:6; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLN2
3.654
VAL4
3.291
Residue
Distance (Å)
LYS6
2.675
References  Top
REF 1 Inhibition of 14-3-3/Tau by Hybrid Small-Molecule Peptides Operating via Two Different Binding Modes. ACS Chem Neurosci. 2018 Nov 21;9(11):2639-2654.
REF 2 Stabilizer-Guided Inhibition of Protein-Protein Interactions. Angew Chem Int Ed Engl. 2015 Dec 21;54(52):15720-4.
REF 3 Towards a pharmacophore for amyloid. PLoS Biol. 2011 Jun;9(6):e1001080.

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