MolNFT v1 · #88328 · protein
Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design
4CRD · Coagulation factor XI: “Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design”. X-ray diffraction, 2 ligands (OTJ, SO4), 2 pockets (best druggability 0.49). MolNFT v1 #88328 on…
- PDB
- 4CRD
- Type
- protein
- Length
- 236 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
- OTJ, SO4
- Pockets
- 2 · best druggability 0.49
Structure
x-ray diffraction · 1 distinct chain · 14% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Coagulation factor XI (EC 3.4.21.27) | protein | 236 | 14% helix, 35% strand | P03951 |
Ligands and binding sites
- OTJ · Methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]methyl]-1H-imidazol-4-yl]phenyl]carbamate · ligand · chains A
- SO4 · Sulfate ion · ion · 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 | 153 | 0.49 | 0.78 | 23 | OTJ |
| 2 | 113 | 0.42 | 0.77 | 20 | empty |
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 4CRD · 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 4CRD · PDBe 4CRD · UniProt P03951
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