MolNFT v1 · #152024 · protein
Allosteric activation of human prekallikrein by apple domain disc rotation
6I58 · Coagulation factor XI: “Allosteric activation of human prekallikrein by apple domain disc rotation”. X-ray diffraction, 2 ligands (NAG, CL), 8 pockets (best druggability 0.82). MolNFT v1 #152024 on GenesisL1: 3D structure, binding…
- PDB
- 6I58
- Type
- protein
- Length
- 585 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
- NAG, CL
- Pockets
- 8 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 14% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Coagulation factor XI (EC 3.4.21.27) | protein | 585 | 14% helix, 37% strand | P03951 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 4 copies · chains A
- CL · Chloride ion · ion · 5 copies · chains A
- PEG · Di(hydroxyethyl)ether · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 644 | 0.82 | 0.87 | 56 | CL |
| 2 | 412 | 0.71 | 0.82 | 40 | empty |
| 3 | 172 | 0.61 | 0.83 | 31 | empty |
| 4 | 205 | 0.56 | 0.79 | 42 | PEG |
| 5 | 105 | 0.41 | 0.77 | 24 | empty |
Modifications
Observed in the structure: 16 disulfide, 3 glycan (disulfide, N-glycosylation).
Compared structures
- 6I58 · Allosteric activation of human prekallikrein by apple domain disc rotation · 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 0.69
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 6I58 · PDBe 6I58 · UniProt P03951
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