MolNFT v1 · #53565 · protein
Structure and property based design of factor xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs
2WYJ · Activated factor xa heavy chain: “Structure and property based design of factor xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs”. X-ray diffraction, 1 ligand (898), 2 pockets (best druggability 0.45). MolNFT v1 #53565 on…
- PDB
- 2WYJ
- Type
- protein
- Length
- 282 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Activated factor xa heavy chain; Factor X light chain
- EC
- 3.4.21.6
- UniProt
- P00742
- Ligands
- 898
- Pockets
- 2 · best druggability 0.45
Structure
x-ray diffraction · 2 distinct chains · 14% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Activated factor xa heavy chain (EC 3.4.21.6) | protein | 230 | 14% helix, 37% strand | P00742 |
| B | Factor X light chain (EC 3.4.21.6) | protein | 52 | 13% helix, 31% strand | P00742 |
Ligands and binding sites
- 898 · (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-{4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl}-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 | 94 | 0.45 | 0.80 | 21 | 898 |
| 2 | 149 | 0.44 | 0.75 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 947 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 2WYJ · Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with… · 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 2WYJ · PDBe 2WYJ · UniProt P00742
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