Discovery of Tetrahydropyrimidin-2(1H)-one derivative TAK-442: A potent, selective and orally active factor Xa inhibitor. Determined by X-ray diffraction at 1.45 Å resolution. Released 1 Dec 2009.
Explore 3KL6 in 3D Show helices and sheets RCSB PDB PDBe
3KL6 contains 13 α-helices and 27 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 | 40-46 | 7 | 3 |
| β-strand | 51-54 | 4 | 3 |
| α-helix | 56-60 | 5 | |
| β-strand | 65-68 | 4 | 3 |
| β-strand | 72 | 1 | 4 |
| β-strand | 81-83 | 3 | 3 |
| β-strand | 85-90 | 6 | 3 |
| β-strand | 104-108 | 5 | 3 |
| β-strand | 115 | 1 | 5 |
| β-strand | 118 | 1 | 5 |
| α-helix | 120-121 | 2 | |
| β-strand | 122 | 1 | 2 |
| α-helix | 123-124A | 2 | |
| α-helix | 125-127 | 3 | |
| α-helix | 128-131A | 5 | |
| β-strand | 135-140 | 6 | 2 |
| β-strand | 143 | 1 | 6 |
| α-helix | 149-150 | 2 | |
| β-strand | 151 | 1 | 6 |
| α-helix | 152 | 1 | |
| β-strand | 154 | 1 | 4 |
| β-strand | 156-162 | 7 | 2 |
| α-helix | 165-170 | 6 | |
| α-helix | 175-177 | 3 | |
| 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 | 235-241 | 7 |
| Element | Residues | Length | Sheet |
|---|---|---|---|
| α-helix | 4-7 | 4 | |
| β-strand | 11-15 | 5 | 7 |
| β-strand | 18-22 | 5 | 7 |
| β-strand | 27-29 | 3 | 8 |
| β-strand | 36-38 | 3 | 8 |
| Molecule | Chains | Type | Length | Organism | UniProt |
|---|---|---|---|---|---|
| Coagulation Factor X heavy chain | A | protein | 241 | Homo sapiens | P00742 (AlphaFold model) |
| Coagulation Factor X light chain | B | protein | 57 | Homo sapiens | P00742 (AlphaFold model) |
>3KL6_1 Coagulation Factor X heavy chain (chains A) IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTE QEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLM TQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDA CQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKA K
>3KL6_2 Coagulation Factor X light chain (chains B) GRARKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLER
| ID | Name | Formula | Copies |
|---|---|---|---|
| 443 | 1-(1-{(2S)-3-[(6-chloronaphthalen-2-yl)sulfonyl]-2-hydroxypropanoyl}piperidin-4… | C22 H26 Cl N3 O5 S | 1 |
| CA | Calcium ion | Ca | 3 |
Water and common crystallization additives (EDO) are not listed.
Discovery of a tetrahydropyrimidin-2(1H)-one derivative (TAK-442) as a potent, selective, and orally active factor Xa inhibitor. Fujimoto, T., Imaeda, Y., Konishi, N. et al. J Med Chem (2010) 53:3517-3531. DOI 10.1021/jm901699j · PubMed
Other PDB entries of the same protein (UniProt P00742 (AlphaFold model), which also has an AlphaFold model), best resolution first:
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