Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors. Determined by X-ray diffraction at 1.4 Å resolution. Released 26 Apr 2017.
Explore 5TNT in 3D Show helices and sheets RCSB PDB PDBe
5TNT contains 10 α-helices and 28 β-strands across 2 chains. 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 | 17 | 1 | 1 |
| β-strand | 20-21 | 2 | 2 |
| α-helix | 22-23 | 2 | |
| β-strand | 30-34 | 5 | 3 |
| β-strand | 42-48 | 7 | 3 |
| β-strand | 51-54 | 4 | 3 |
| α-helix | 56-59 | 4 | |
| β-strand | 65-68 | 4 | 3 |
| β-strand | 72 | 1 | 4 |
| β-strand | 81-90 | 10 | 3 |
| β-strand | 95 | 1 | 5 |
| β-strand | 97 | 1 | 5 |
| β-strand | 104-108 | 5 | 3 |
| β-strand | 115 | 1 | 6 |
| β-strand | 118 | 1 | 6 |
| α-helix | 120-121 | 2 | |
| β-strand | 122 | 1 | 2 |
| α-helix | 126-132 | 9 | |
| β-strand | 135-140 | 6 | 2 |
| β-strand | 143 | 1 | 7 |
| α-helix | 150 | 1 | |
| β-strand | 151 | 1 | 7 |
| α-helix | 152 | 1 | |
| β-strand | 154 | 1 | 4 |
| β-strand | 156-163 | 8 | 2 |
| α-helix | 165-171 | 7 | |
| β-strand | 180-183 | 4 | 2 |
| β-strand | 189 | 1 | 1 |
| β-strand | 198-203 | 6 | 2 |
| β-strand | 206-215 | 10 | 2 |
| β-strand | 226-230 | 5 | 2 |
| α-helix | 231-234 | 4 | |
| α-helix | 235-242 | 8 |
| Element | Residues | Length | Sheet |
|---|---|---|---|
| α-helix | 91-94 | 4 | |
| β-strand | 98-101 | 4 | 8 |
| β-strand | 107-110 | 4 | 8 |
| β-strand | 115-117 | 3 | 9 |
| β-strand | 124-126 | 3 | 9 |
| Molecule | Chains | Type | Length | Organism | UniProt |
|---|---|---|---|---|---|
| Coagulation factor IX | A | protein | 235 | Homo sapiens | P00740 (AlphaFold model) |
| Coagulation factor IX | B | protein | 62 | Homo sapiens | P00740 (AlphaFold model) |
>5TNT_1 Coagulation factor IX (chains A) VVGGEDAKPGQFPWQVVLNGKVDAFCGGSIVNEKWIVTAAHCVETGVKITVVAGEHNIEE TEHTEQKRNVIRIIPHHNYNAAINKYNHDIALLELDEPLVLNSYVTPICIADKEYTNIFL KFGSGYVSGWGRVFHKGASALVLQYLRVPLVDRATCLRSTKFTIYNNMFCAGFHEGGRDS CQGDSGGPHVTEVEGTSFLTGIISWGEECAMKGKYGIYTKVSRYVNWIKEKTKLT
>5TNT_2 Coagulation factor IX (chains B) MDVTCNIKNGRCEQFCKNSADNKVVCSCTEGYRLAENQKSCEPAVPFPCGRVSVSQTSKL TR
| ID | Name | Formula | Copies |
|---|---|---|---|
| 7GQ | N-[(1S,4S,7R)-2-(3-amino-4-chloro[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[… | C22 H20 Cl2 N8 O2 | 1 |
| NHE | 2-[N-cyclohexylamino]ethane sulfonic acid | C8 H17 N O3 S | 1 |
Water and common crystallization additives (NA) are not listed.
Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors. Sakurada, I., Endo, T., Hikita, K. et al. Bioorg Med Chem Lett (2017) 27:2622-2628. DOI 10.1016/j.bmcl.2017.03.002 · PubMed
Other PDB entries of the same protein (UniProt P00740 (AlphaFold model), which also has an AlphaFold model), best resolution first:
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