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 (R)-Sulindac Ligand Info
Canonical SMILES CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O
InChI 1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-/t25-/m1/s1
InChIKey MLKXDPUZXIRXEP-LQVWSKNFSA-N
PubChem Compound ID 16046677
Drug Binding Sites of Target  Top
PDB ID: 4IKK      Crystal structure of wild-type human transthyretin in complex with sulindac
Method X-ray diffraction Resolution 1.90 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
3.077
VAL16
4.184
LEU17
3.389
GLU54
4.964
ALA108
3.583
Residue
Distance (Å)
ALA109
3.755
LEU110
3.604
SER117
2.631
THR118
4.666
THR119
3.301
PDB ID: 4IKL      Crystal structure of wild-type human transthyretin in complex with sulindac
Method X-ray diffraction Resolution 1.90 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
AVVTNP
Residue
Distance (Å)
LYS15
2.946
VAL16
4.161
LEU17
3.544
ALA108
3.650
ALA109
3.795
Residue
Distance (Å)
LEU110
3.577
SER117
2.339
THR118
4.147
THR119
3.274
PDB ID: 4IKJ      Crystal structure of wild-type human transthyretin in complex with sulindac
Method X-ray diffraction Resolution 2.10 Å Mutation No [3]
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
3.367
VAL16
4.644
LEU17
3.630
THR106
4.238
ALA108
3.585
ALA109
4.114
Residue
Distance (Å)
LEU110
3.608
SER117
1.844
THR118
4.249
THR119
3.018
VAL121
4.750
References  Top
REF 1 Crystal structure of wild-type human transthyretin in complex with sulindac
REF 2 Crystal structure of wild-type human transthyretin in complex with sulindac
REF 3 Crystal structure of wild-type human transthyretin in complex with sulindac

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