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 Glabridin Ligand Info
Canonical SMILES CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C=C(C=C4)O)O)C
InChI 1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1
InChIKey LBQIJVLKGVZRIW-ZDUSSCGKSA-N
PubChem Compound ID 124052
Drug Binding Sites of Target  Top
PDB ID: 4N87      Crystal structure of V30M mutant human transthyretin complexed with glabridin
Method X-ray diffraction Resolution 1.79 Å Mutation Yes [1]
PDB Sequence
CPLMVKVLDA
19
VRGSPAINVA
29
MHVFRKAADD
39
TWEPFASGKT
49
SESGELHGLT
59

TEEEFVEGIY
69
KVEIDTKSYW
79
KALGISPFHE
89
HAEVVFTAND
99
SGPRRYTIAA
109

LLSPYSYSTT
119
AVVTN
Residue
Distance (Å)
LYS15
2.811
LEU17
3.624
GLU54
4.154
ALA108
3.800
Residue
Distance (Å)
ALA109
4.353
LEU110
3.556
SER117
3.696
THR119
4.818
PDB ID: 4N86      Crystal structure of human transthyretin complexed with glabridin
Method X-ray diffraction Resolution 2.00 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
AVVTN
Residue
Distance (Å)
LYS15
3.141
LEU17
3.633
GLU54
3.918
ALA108
3.943
Residue
Distance (Å)
ALA109
4.351
LEU110
3.585
SER117
3.653
THR119
4.878
References  Top
REF 1 Crystal structures of human transthyretin complexed with glabridin. J Med Chem. 2014 Feb 13;57(3):1090-6.

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