MolNFT v1 · #88330 · protein
Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design
4CRF · Coagulation factor xia light chain: “Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design”. X-ray diffraction, 3 ligands (R9B, SO4, CL), 2 pockets (best druggability 0.46). MolNFT v1…
- PDB
- 4CRF
- Type
- protein
- Length
- 238 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Coagulation factor xia light chain
- UniProt
- P03951
- Ligands
- R9B, SO4, CL
- Pockets
- 2 · best druggability 0.46
Structure
x-ray diffraction · 1 distinct chain · 15% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Coagulation factor xia light chain | protein | 238 | 15% helix, 34% strand | P03951 |
Ligands and binding sites
- R9B · N-[(1S)-1-benzyl-2-[(6-chloro-2-oxo-1H-quinolin-4-yl)methylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carbo · ligand · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A
- CL · Chloride ion · ion · chains A
- GOL · Glycerol · additive · 3 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 | 143 | 0.46 | 0.77 | 25 | GOL, R9B |
| 2 | 116 | 0.45 | 0.78 | 21 | empty |
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 4CRF · 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 4CRF · PDBe 4CRF · UniProt P03951
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.