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 Luteolin Ligand Info
Canonical SMILES C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O
InChI 1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
InChIKey IQPNAANSBPBGFQ-UHFFFAOYSA-N
PubChem Compound ID 5280445
Drug Binding Sites of Target  Top
PDB ID: 4DEW      Crystal Structure of the Wild Type TTR Binding Luteolin (TTRwt:LUT)
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
2.771
LEU17
3.379
THR106
3.979
ALA108
3.633
ALA109
4.349
Residue
Distance (Å)
LEU110
3.775
SER117
3.236
THR118
4.261
THR119
3.327
VAL121
4.401
PDB ID: 4QXV      CRYSTAL STRUCTURE of HUMAN TRANSTHYRETIN IN COMPLEX WITH LUTEOLIN AT 1.1 A RESOLUTION
Method X-ray diffraction Resolution 1.12 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)
MET13
4.445
LYS15
2.658
LEU17
3.129
THR106
3.813
ALA108
2.605
ALA109
3.801
Residue
Distance (Å)
LEU110
2.637
SER117
2.475
THR118
3.767
THR119
2.601
VAL121
4.958
PDB ID: 4QYA      Crystal structure of human transthyretin variant V30M in complex with luteolin
Method X-ray diffraction Resolution 1.70 Å Mutation Yes [2]
PDB Sequence
CPLMVKVLDA
19
VRGSPAINVA
29
MHVFRKAADD
39
TWEPFASGKT
49
SESGELHGLT
59

TEEEFVEGIY
69
KVEIDTKSYW
79
KALGISPFHE
89
HAEVVFTAND
99
SGPRRYTIAA
109

LLSPYSYSTT
119
AVVTNP
Residue
Distance (Å)
LYS15
3.386
LEU17
3.663
ALA108
3.195
ALA109
4.083
Residue
Distance (Å)
LEU110
3.496
SER117
2.868
THR118
4.455
THR119
3.400
References  Top
REF 1 Flavonoid interactions with human transthyretin: combined structural and thermodynamic analysis. J Struct Biol. 2012 Oct;180(1):143-53.
REF 2 The flavonoid luteolin, but not luteolin-7-O-glucoside, prevents a transthyretin mediated toxic response. PLoS One. 2015 May 28;10(5):e0128222.

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