Structure of factor VIIA in complex with the inhibitor 2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid. Determined by X-ray diffraction at 1.52 Å resolution. Released 21 Aug 2013.
Explore 4JZE in 3D Show helices and sheets RCSB PDB PDBe
4JZE contains 16 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 | 30-35 | 6 | 3 |
| β-strand | 39-46 | 8 | 3 |
| β-strand | 51-54 | 4 | 3 |
| α-helix | 56-59 | 4 | |
| α-helix | 61-63 | 3 | |
| β-strand | 64-68 | 5 | 3 |
| β-strand | 72 | 1 | 4 |
| β-strand | 81-91 | 11 | 3 |
| β-strand | 104-108 | 5 | 3 |
| α-helix | 111-114 | 4 | |
| β-strand | 115 | 1 | 5 |
| β-strand | 118 | 1 | 5 |
| α-helix | 120-121 | 2 | |
| β-strand | 122 | 1 | 2 |
| α-helix | 126-129B | 6 | |
| α-helix | 129D-129F | 3 | |
| β-strand | 135-140 | 6 | 2 |
| β-strand | 143 | 1 | 6 |
| α-helix | 150 | 1 | |
| β-strand | 151 | 1 | 6 |
| α-helix | 152 | 1 | |
| β-strand | 154 | 1 | 4 |
| β-strand | 156-163 | 8 | 2 |
| α-helix | 165-170 | 6 | |
| α-helix | 170H-175 | 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 | 235-242 | 8 | |
| α-helix | 245-246 | 2 | |
| β-strand | 251-254 | 4 | 3 |
| Element | Residues | Length | Sheet |
|---|---|---|---|
| α-helix | 94-97 | 4 | |
| β-strand | 101-104 | 4 | 7 |
| β-strand | 110-113 | 4 | 7 |
| β-strand | 118-120 | 3 | 8 |
| β-strand | 127-129 | 3 | 8 |
| α-helix | 139-142 | 4 |
| Molecule | Chains | Type | Length | Organism | UniProt |
|---|---|---|---|---|---|
| Factor VIIa (Heavy Chain) | H | protein | 254 | Homo sapiens | P08709 (AlphaFold model) |
| Factor VIIa (Light Chain) | L | protein | 55 | Homo sapiens | P08709 (AlphaFold model) |
>4JZE_1 Factor VIIa (Heavy Chain) (chains H) IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHD LSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERT LAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGY SDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMR SEPRPGVLLRAPFP
>4JZE_2 Factor VIIa (Light Chain) (chains L) ICVNENGGCEQYCSDHTGTKRSCRCHEGYSLLADGVSCTPTVEYPCGKIPILEKR
| ID | Name | Formula | Copies |
|---|---|---|---|
| CA | Calcium ion | Ca | 1 |
| 1NK | 2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hyd… | C30 H31 N5 O6 | 1 |
Water and common crystallization additives (GOL, SO4) are not listed.
Discovery of nonbenzamidine factor VIIa inhibitors using a biaryl acid scaffold. Bolton, S.A., Sutton, J.C., Anumula, R. et al. Bioorg Med Chem Lett (2013) 23:5239-5243. DOI 10.1016/j.bmcl.2013.06.028 · PubMed
Other PDB entries of the same protein (UniProt P08709 (AlphaFold model), which also has an AlphaFold model), best resolution first:
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