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 (2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid Ligand Info
Canonical SMILES CC(CON=C1C2=CC=CC=C2C3=CC=CC=C31)C(=O)O
InChI 1S/C17H15NO3/c1-11(17(19)20)10-21-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1
InChIKey ZHFDVDMCVXUGGF-NSHDSACASA-N
PubChem Compound ID 46937059
Drug Binding Sites of Target  Top
PDB ID: 4TQI      Human transthyretin (TTR) complexed with 3-(9H-fluoren-9-ylideneaminooxy)propanoic acid in a dual binding mode
Method X-ray diffraction Resolution 1.25 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
3.048
LEU17
3.578
SER52
4.770
GLU54
4.240
Residue
Distance (Å)
THR106
3.855
ALA108
3.311
THR119
4.588
VAL121
3.528
PDB ID: 3GS0      Human transthyretin (TTR) complexed with (S)-3-(9H-fluoren-9-ylideneaminooxy)-2-methylpropanoic acid (inhibitor 16)
Method X-ray diffraction Resolution 1.85 Å Mutation No [2]
PDB Sequence
KCPLMVKVLD
18
AVRGSPAINV
28
AVHVFRKAAD
38
DTWEPFASGK
48
TSESGELHGL
58

TTEEEFVEGI
68
YKVEIDTKSY
78
WKALGISPFH
88
EHAEVVFTAN
98
DSGPRRYTIA
108

ALLSPYSYST
118
TAVVTN
Residue
Distance (Å)
LYS15
3.405
LEU17
3.042
THR106
4.334
ALA108
3.520
Residue
Distance (Å)
LEU110
3.703
SER117
3.403
THR119
4.212
VAL121
3.830
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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