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 T86462 Target Info
Target Name Transthyretin (TTR)
Synonyms TBPA; Prealbumin; PALB; ATTR
Target Type Successful Target
Gene Name TTR
UniProt ID
TTHY_HUMAN
Ligand General Information  Top
Ligand Name 3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid Ligand Info
Canonical SMILES C1=CC=C2C(=C1)C3=CC=CC=C3C2=NOCCC(=O)O
InChI 1S/C16H13NO3/c18-15(19)9-10-20-17-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2,(H,18,19)
InChIKey LASWLEUVWJDDBA-UHFFFAOYSA-N
PubChem Compound ID 15627868
Drug Binding Sites of Target  Top
PDB ID: 4TQ8      Dual binding mode for 3-(9H-fluoren-9-ylideneaminooxy)propanoic acid binding to Human transthyretin (TTR)
Method X-ray diffraction Resolution 1.52 Å Mutation No [1]
PDB Sequence
CPLMVKVLDA
19
VRGSPAINVA
29
VHVFRKAADD
39
TWEPFASGKT
49
SESGELHGLT
59

TEEEFVEGIY
69
KVEIDTKSYW
79
KALGISPFHE
89
HAEVVFTAND
99
SGPRRYTIAA
109

LLSPYSYSTT
119
AVVTNP
Residue
Distance (Å)
LYS15
3.733
LEU17
3.129
THR106
3.934
ALA108
3.697
LEU110
3.522
Residue
Distance (Å)
SER117
2.695
THR118
3.808
THR119
2.640
VAL121
3.786
PDB ID: 3GS4      Human transthyretin (TTR) complexed with 3-(9H-fluoren-9-ylideneaminooxy)propanoic acid (inhibitor 15)
Method X-ray diffraction Resolution 1.78 Å Mutation No [2]
PDB Sequence
CPLMVKVLDA
19
VRGSPAINVA
29
VHVFRKAADD
39
TWEPFASGKT
49
SESGELHGLT
59

TEEEFVEGIY
69
KVEIDTKSYW
79
KALGISPFHE
89
HAEVVFTAND
99
SGPRRYTIAA
109

LLSPYSYSTT
119
AVVTN
Residue
Distance (Å)
LYS15
4.016
LEU17
3.015
THR106
4.344
ALA108
3.334
Residue
Distance (Å)
LEU110
2.775
SER117
4.474
VAL121
3.919
References  Top
REF 1 X-ray crystal structure and activity of fluorenyl-based compounds as transthyretin fibrillogenesis inhibitors. J Enzyme Inhib Med Chem. 2016 Oct;31(5):824-33.
REF 2 Novel transthyretin amyloid fibril formation inhibitors: synthesis, biological evaluation, and X-ray structural analysis. PLoS One. 2009 Jul 21;4(7):e6290.

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