Structure of TIM-3 in complex with 8-chloro-2-methyl-9-(3-mehtylpyridin-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one (compound 22). Determined by X-ray diffraction at 1.69 Å resolution. Released 13 Oct 2021.
Explore 7M3Y in 3D Show helices and sheets RCSB PDB PDBe
7M3Y contains 3 α-helices and 11 β-strands across 1 chain. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.
| Element | Residues | Length | Sheet |
|---|---|---|---|
| β-strand | 5-7 | 3 | 1 |
| α-helix | 12 | 1 | |
| β-strand | 13-15 | 3 | 2 |
| β-strand | 18 | 1 | 3 |
| β-strand | 30-34 | 5 | 1 |
| β-strand | 44-49 | 6 | 1 |
| β-strand | 54-57 | 4 | 1 |
| β-strand | 61-62 | 2 | 2 |
| α-helix | 67-69 | 3 | |
| β-strand | 71 | 1 | 3 |
| β-strand | 74-76 | 3 | 2 |
| α-helix | 81-83 | 3 | |
| β-strand | 85-91 | 7 | 1 |
| β-strand | 100-108 | 9 | 1 |
| Molecule | Chains | Type | Length | Organism | UniProt |
|---|---|---|---|---|---|
| Hepatitis A virus cellular receptor 2 | B | protein | 109 | Homo sapiens | Q8TDQ0 (AlphaFold model) |
>7M3Y_1 Hepatitis A virus cellular receptor 2 (chains B) SEVEYRAEVGQNAYLPCFYTPAAPGNLVPVCWGKGACPVFECGNVVLRTDERDVNYWTSR YWLNGDFRKGDVSLTIENVTLADSGIYCCRIQIPGIMNDEKFNLKLVIK
| ID | Name | Formula | Copies |
|---|---|---|---|
| CA | Calcium ion | Ca | 1 |
| YQ7 | (4R,10aP)-8-chloro-2-methyl-9-(3-methylpyridin-4-yl)[1,2,4]triazolo[1,5-c]quina… | C16 H12 Cl N5 O | 1 |
Fragment-Based Discovery of Small Molecules Bound to T-Cell Immunoglobulin and Mucin Domain-Containing Molecule 3 (TIM-3). Rietz, T.A., Teuscher, K.B., Mills, J.J. et al. J Med Chem (2021) 64:14757-14772. DOI 10.1021/acs.jmedchem.1c01336 · PubMed
Other PDB entries of the same protein (UniProt Q8TDQ0 (AlphaFold model), which also has an AlphaFold model), best resolution first:
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