MolNFT v1 · #88325 · protein
Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design
4CRA · Coagulation factor XI: “Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design”. X-ray diffraction, 2 ligands (XJ8, SO4), 2 pockets (best druggability 0.48). MolNFT v1 #88325 on…
- PDB
- 4CRA
- Type
- protein
- Length
- 238 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Coagulation factor XI
- EC
- 3.4.21.27
- UniProt
- P03951
- Ligands
- XJ8, SO4
- Pockets
- 2 · best druggability 0.48
Structure
x-ray diffraction · 1 distinct chain · 15% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Coagulation factor XI (EC 3.4.21.27) | protein | 238 | 15% helix, 34% strand | P03951 |
Ligands and binding sites
- XJ8 · N-[(1S)-2-[(2-amino-5-quinolyl)methylamino]-1-benzyl-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide · ligand · chains A
- SO4 · Sulfate ion · ion · 3 copies · chains A
- GOL · Glycerol · additive · 2 copies · 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 | 145 | 0.48 | 0.78 | 23 | GOL, XJ8 |
| 2 | 123 | 0.45 | 0.78 | 20 | empty |
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 4CRA · Creating novel F1 inhibitors through fragment based lead generation and structure aided… · the same entry in another collection · chain A against A, TM-score 1.00
- P03951 · AlphaFold monomer V2.0 prediction for coagulation factor XI (P03951) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P03951
- Elsewhere: RCSB PDB 4CRA · PDBe 4CRA · UniProt P03951
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