Research workbench
Factor viia in complex with the inhibitor (2R,15R)-2-[(1- aminoisoquinolin-6-YL)AMINO]-8-fluoro-7-hydroxy-4,15,17-trimethyl-13- oxa-4,11-DIAZATRICYCLO[14.2.2.1~6,10~]HENICOSA-1(18),6(21),7,9,16,19- hexaene-3,12-dione
Analyse Factor viia in complex with the inhibitor (2R,15R)-2-[(1… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5I46
- Type
- protein
- Length
- 309 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Coagulation factor VII (heavy chain); Coagulation factor VII (light chain)
- EC
- 3.4.21.21
- UniProt
- P08709
- Ligands
- 67O, CA, SO4
- Pockets
- 4 · best druggability 0.45
Structure
x-ray diffraction · 2 distinct chains · 15% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| H | Coagulation factor VII (heavy chain) (EC 3.4.21.21) | protein | 254 | 15% helix, 36% strand | P08709 |
| L | Coagulation factor VII (light chain) (EC 3.4.21.21) | protein | 55 | 15% helix, 25% strand | P08709 |
Ligands and binding sites
- 67O · (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-hydroxy-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione · ligand · chains H
- CA · Calcium ion · metal · chains H
- SO4 · Sulfate ion · ion · 3 copies · chains H, L
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 158 | 0.45 | 0.75 | 38 | 67O, MES |
| 2 | 55 | 0.43 | 0.83 | 17 | SO4 |
| 3 | 102 | 0.38 | 0.75 | 24 | SO4 |
| 4 | 63 | 0.30 | 0.75 | 17 | empty |
Interfaces
1 interface between chains.
- H–L · 1052 Ų buried · 14 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 5I46 · Factor VIIA in complex with the inhibitor (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fl… · the same entry in another collection · chain H against H, TM-score 1.00
- P08709 · AlphaFold monomer V2.0 prediction for coagulation factor VII (P08709) · a predicted model of the same protein · chain H against A, TM-score 0.97
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P08709
- Elsewhere: RCSB PDB 5I46 · PDBe 5I46 · UniProt P08709
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