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 T58080 Target Info
Target Name Beta-2-microglobulin (B2M)
Synonyms Beta-2-microglobulin
Target Type Literature-reported Target
Gene Name B2M
UniProt ID
B2MG_HUMAN
Ligand General Information  Top
Ligand Name 2-[4-(Dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium Ligand Info
Canonical SMILES CC1=CC2=C(C=C1)[N+](=C(S2)C3=CC=C(C=C3)N(C)C)C
InChI 1S/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q+1
InChIKey FXEKRIDRIFBJOR-UHFFFAOYSA-N
PubChem Compound ID 16954
Drug Binding Sites of Target  Top
PDB ID: 3MYZ      Protein induced photophysical changes to the amyloid indicator dye, thioflavin T
Method X-ray diffraction Resolution 1.60 Å Mutation Yes [1]
PDB Sequence
MIQRTPKIQV
9
YSRFPAENGK
19
SNFLNCYVSG
29
FHPSDIEVDL
39
LKNGERIEKV
49

EHSDLSFSKD
59
SFYLLYYTEF
70
TPTEKDEYAC
80
RVNHVTLSQP
90
KIVKWDR
Residue
Distance (Å)
GLN8
3.288
TYR10
3.385
TYR26
3.506
SER28
3.323
ASN42
3.182
GLY43
3.988
Residue
Distance (Å)
TYR63
4.603
THR73
4.802
LYS75
3.434
ASP76
3.827
GLU77
3.185
PDB ID: 4RA3      Crystal structure of dimeric S33C beta-2 microglobulin mutant in complex with Thioflavin (ThT) at 2.8 Angstrom resolution
Method X-ray diffraction Resolution 2.80 Å Mutation Yes [2]
PDB Sequence
MIQRTPKIQV
9
YSRHPAENGK
19
SNFLNCYVSG
29
FHPCDIEVDL
39
LKNGERIEKV
49

EHSDLSFSKD
59
WSFYLLYYTE
69
FTPTEKDEYA
79
CRVNHVTLSQ
89
PKIVKWDRDM
99
Residue
Distance (Å)
GLN8
3.878
VAL9
4.273
TYR10
3.307
TYR26
3.226
SER52
3.478
ASP53
4.197
Residue
Distance (Å)
SER55
2.770
PHE56
4.403
SER57
3.832
TYR63
3.391
LEU65
4.833
References  Top
REF 1 Protein-induced photophysical changes to the amyloid indicator dye thioflavin T. Proc Natl Acad Sci U S A. 2010 Sep 28;107(39):16863-8.
REF 2 A covalent homodimer probing early oligomers along amyloid aggregation. Sci Rep. 2015 Sep 30;5:14651.

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