MolNFT v1 · #51067 · protein
Selective and dual action orally active inhibitors of thrombin and factor xa
2UWL · Coagulation factor X: “Selective and dual action orally active inhibitors of thrombin and factor xa”. X-ray diffraction, 1 ligand (895), 2 pockets (best druggability 0.47). MolNFT v1 #51067 on GenesisL1: 3D structure, binding sites…
- PDB
- 2UWL
- Type
- protein
- Length
- 286 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Coagulation factor X
- EC
- 3.4.21.6
- UniProt
- P00742
- Ligands
- 895
- Pockets
- 2 · best druggability 0.47
Structure
x-ray diffraction · 2 distinct chains · 14% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Coagulation factor X (EC 3.4.21.6) | protein | 234 | 14% helix, 37% strand | P00742 |
| B | Coagulation factor X (EC 3.4.21.6) | protein | 52 | 13% helix, 31% strand | P00742 |
Ligands and binding sites
- 895 · 2-(5-chloro-2-thienyl)-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}ethenesulfonamide · ligand · chains A
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 | 166 | 0.47 | 0.76 | 26 | empty |
| 2 | 112 | 0.44 | 0.78 | 24 | 895 |
Interfaces
1 interface between chains.
- A–B · 862 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 2UWL · Selective and Dual Action Orally Active Inhibitors of Thrombin and 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 2UWL · PDBe 2UWL · UniProt P00742
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