MolNFT v1 · #6670 · protein
Crystal structure of the inhibitor zk-807834 (ci-1031) complexed with factor xa
1FJS · Coagulation factor xa: “Crystal structure of the inhibitor zk-807834 (ci-1031) complexed with factor xa”. X-ray diffraction, 3 ligands (Z34, CA, CL), 2 pockets (best druggability 0.44). MolNFT v1 #6670 on GenesisL1: 3D structure…
- PDB
- 1FJS
- Type
- protein
- Length
- 286 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Coagulation factor xa
- EC
- 3.4.21.6
- UniProt
- P00742
- Ligands
- Z34, CA, CL
- Pockets
- 2 · best druggability 0.44
Structure
x-ray diffraction · 2 distinct chains · 14% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Coagulation factor xa (EC 3.4.21.6) | protein | 234 | 14% helix, 37% strand | P00742 |
| L | Coagulation factor xa (EC 3.4.21.6) | protein | 52 | 13% helix, 31% strand | P00742 |
Ligands and binding sites
- Z34 · N-[2-[5-[amino(imino)methyl]-2-hydroxyphenoxy]-3,5-difluoro-6-[3-(4,5-dihydro-1-methyl-1H-imidazol-2-yl)phenoxy]pyridin-4-yl]-N-methylglycine · ligand · chains A
- CA · Calcium ion · metal · chains A
- CL · Chloride ion · ion · chains A
- GOL · Glycerol · additive · 6 copies · chains A, L
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 84 | 0.44 | 0.80 | 21 | Z34 |
| 2 | 60 | 0.28 | 0.73 | 13 | GOL |
Interfaces
1 interface between chains.
- A–L · 921 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 1FJS · Crystal structure of the inhibitor zk-807834 (ci-1031) complexed with factor xa · the same entry in another collection · chain A against A, TM-score 1.00
- P00742 · AlphaFold monomer V2.0 prediction for coagulation factor X (P00742) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P00742
- Elsewhere: RCSB PDB 1FJS · PDBe 1FJS · UniProt P00742
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