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 2,4-Dinitrophenol Ligand Info
Canonical SMILES C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O
InChI 1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
InChIKey UFBJCMHMOXMLKC-UHFFFAOYSA-N
PubChem Compound ID 1493
Drug Binding Sites of Target  Top
PDB ID: 2B15      The crystal structure of 2,4-dinitrophenol in complex with human transthyretin
Method X-ray diffraction Resolution 1.70 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
4.556
LEU17
3.851
ALA108
3.153
ALA109
3.461
Residue
Distance (Å)
LEU110
3.615
SER117
3.188
THR118
3.258
THR119
3.581
PDB ID: 2B16      The crystal structure of 2,4-dinitrophenol in complex with the amyloidogenic variant Transthyretin Tyr78Phe
Method X-ray diffraction Resolution 1.75 Å Mutation Yes [1]
PDB Sequence
CPLMVKVLDA
19
VRGSPAINVA
29
VHVFRKAADD
39
TWEPFASGKT
49
SESGELHGLT
59

TEEEFVEGIY
69
KVEIDTKSFW
79
KALGISPFHE
89
HAEVVFTAND
99
SGPRRYTIAA
109

LLSPYSYSTT
119
AVVTN
Residue
Distance (Å)
LYS15
4.910
LEU17
3.798
ALA108
3.205
ALA109
3.711
Residue
Distance (Å)
LEU110
3.766
SER117
2.613
THR118
3.394
THR119
3.528
PDB ID: 2B14      The crystal structure of 2,4-dinitrophenol in complex with the amyloidogenic variant Transthyretin Leu 55 Pro
Method X-ray diffraction Resolution 2.00 Å Mutation Yes [1]
PDB Sequence
CPLMVKVLDA
19
VRGSPAINVA
29
VHVFRKAADD
39
TWEPFASGKT
49
SESGEPHGLT
59

TEEEFVEGIY
69
KVEIDTKSYW
79
KALGISPFHE
89
HAEVVFTAND
99
SGPRRYTIAA
109

LLSPYSYSTT
119
AVVTN
Residue
Distance (Å)
LEU17
3.922
ALA108
3.257
ALA109
3.158
LEU110
2.968
Residue
Distance (Å)
SER117
2.593
THR118
3.046
THR119
3.559
References  Top
REF 1 The binding of 2,4-dinitrophenol to wild-type and amyloidogenic transthyretin. Acta Crystallogr D Biol Crystallogr. 2006 May;62(Pt 5):512-9.

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