MolNFT v1 · #51762 · protein
Structure and property based design of factor xa INHIBITORS:BIARYL pyrrolidin-2-ones incorporating basic heterocyclic motifs
2VH0 · Activated factor xa heavy chain: “Structure and property based design of factor xa INHIBITORS:BIARYL pyrrolidin-2-ones incorporating basic…”. X-ray diffraction, 3 ligands (GSI, CA, MG), 2 pockets (best druggability 0.48). MolNFT v1…
- PDB
- 2VH0
- Type
- protein
- Length
- 286 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Activated factor xa heavy chain; Activated factor xa light chain
- EC
- 3.4.21.6
- UniProt
- P00742
- Ligands
- GSI, CA, MG
- Pockets
- 2 · best druggability 0.48
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 | 234 | 14% helix, 35% strand | P00742 |
| B | Activated factor xa light chain (EC 3.4.21.6) | protein | 52 | 13% helix, 31% strand | P00742 |
Ligands and binding sites
- GSI · 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-2-oxopyrrolidin-3-yl]ethanesulfonamide · ligand · chains A
- CA · Calcium ion · metal · chains A
- MG · Magnesium ion · metal · 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 | 182 | 0.48 | 0.76 | 26 | empty |
| 2 | 131 | 0.47 | 0.78 | 24 | GSI |
Interfaces
1 interface between chains.
- A–B · 907 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 2VH0 · Structure and property based design of factor Xa inhibitors:biaryl pyrrolidin-2-ones… · 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 2VH0 · PDBe 2VH0 · UniProt P00742
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