Research workbench
Factor xa in complex with a potent 2-amino-ethane sulfonamide inhibitor
Analyse Factor xa in complex with a potent 2-amino-ethane sulfonamide inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4A7I
- Type
- protein
- Length
- 287 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Factor X light chain; Activated factor xa heavy chain xa
- EC
- 3.4.21.6
- UniProt
- P00742
- Ligands
- A7I, CA
- Pockets
- 3 · best druggability 0.48
Structure
x-ray diffraction · 2 distinct chains · 14% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Factor X light chain (EC 3.4.21.6) | protein | 53 | 13% helix, 23% strand | P00742 |
| B | Activated factor xa heavy chain xa (EC 3.4.21.6) | protein | 234 | 14% helix, 37% strand | P00742 |
Ligands and binding sites
- A7I · 5-chloro-thiophene-2-carboxylic acid [2-(1--isopropyl-piperidin-4-ylsulfamoyl)-ethyl]-amide · ligand · chains B
- CA · Calcium ion · metal · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 69 | 0.48 | 0.84 | 20 | A7I |
| 2 | 75 | 0.37 | 0.77 | 18 | empty |
| 3 | 59 | 0.29 | 0.74 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 931 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 4A7I · Factor Xa in complex with a potent 2-amino-ethane sulfonamide inhibitor · 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 B 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 4A7I · PDBe 4A7I · UniProt P00742
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