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 3,3',5,5'-Tetrachloro-4,4'-biphenyldiol Ligand Info
Canonical SMILES C1=C(C=C(C(=C1Cl)O)Cl)C2=CC(=C(C(=C2)Cl)O)Cl
InChI 1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H
InChIKey YCYDXOVJXVALHY-UHFFFAOYSA-N
PubChem Compound ID 97032
Drug Binding Sites of Target  Top
PDB ID: 4MAS      High Resolution Structure of Wild Type Human Transthyretin in Complex with 3,3',5,5'-tetrachloro-[1,1'-biphenyl]-4,4'diol
Method X-ray diffraction Resolution 1.22 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
AVVTNPK
Residue
Distance (Å)
LYS15
2.696
LEU17
3.546
THR106
4.103
ALA108
3.723
ALA109
4.291
Residue
Distance (Å)
LEU110
3.636
SER117
3.304
THR118
3.676
THR119
3.892
VAL121
4.654
PDB ID: 2G5U      Human Transthyretin (TTR) Complexed with Hydroxylated polychlorinated Biphenyl-4,4'-dihydroxy-3,3',5,5'-tetrachlorobiphenyl
Method X-ray diffraction Resolution 1.80 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
3.151
LEU17
3.551
THR106
4.384
ALA108
3.779
ALA109
3.919
Residue
Distance (Å)
LEU110
3.492
SER117
3.297
THR118
4.486
THR119
4.308
References  Top
REF 1 High Resolution Structure of Wild Type Human Transthyretin in Complex with 3,3',5,5'-tetrachloro-[1,1'-biphenyl]-4,4'diol
REF 2 Hydroxylated polychlorinated biphenyls selectively bind transthyretin in blood and inhibit amyloidogenesis: rationalizing rodent PCB toxicity. Chem Biol. 2004 Dec;11(12):1719-28.

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