MolNFT v1 · #27891 · protein
Crystal structure of the fxia catalytic domain in complex with mutated ecotin
1XXD · Coagulation factor XI: “Crystal structure of the fxia catalytic domain in complex with mutated ecotin”. X-ray diffraction, 5 pockets (best druggability 0.76). MolNFT v1 #27891 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 1XXD
- Type
- protein
- Length
- 747 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Coagulation factor XI; Ecotin
- EC
- 3.4.21.27
- UniProt
- P03951, P23827
- Pockets
- 5 · best druggability 0.76
Structure
x-ray diffraction · 3 distinct chains · 8% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Coagulation factor XI (EC 3.4.21.27) | protein | 238 | 13% helix, 37% strand | P03951 |
| C | Ecotin | protein | 137 | 0% helix, 50% strand | P23827 |
| D | Ecotin | protein | 134 | 7% helix, 51% strand | P23827 |
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1073 | 0.76 | 0.78 | 85 | empty |
| 2 | 882 | 0.75 | 0.79 | 92 | empty |
| 3 | 117 | 0.50 | 0.81 | 21 | empty |
| 4 | 129 | 0.46 | 0.78 | 19 | empty |
| 5 | 120 | 0.42 | 0.76 | 20 | empty |
Interfaces
5 interfaces between chains.
- C–D · 1664 Ų buried · 30 hydrogen bonds · protein-protein
- A–C · 1115 Ų buried · 23 hydrogen bonds · protein-protein
- B–D · 1091 Ų buried · 18 hydrogen bonds · protein-protein
- B–C · 677 Ų buried · 12 hydrogen bonds · protein-protein
- A–D · 652 Ų buried · 14 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 10 disulfide (disulfide).
Compared structures
- 1XXD · Crystal Structure of the FXIa Catalytic Domain in Complex with mutated Ecotin · the same entry in another collection · chain D against D, TM-score 1.00
- P03951 · AlphaFold monomer V2.0 prediction for coagulation factor XI (P03951) · a predicted model of the same protein · chain B against A, TM-score 0.98
- P23827 · AlphaFold monomer V2.0 prediction for ecotin (P23827) · a predicted model of the same protein · chain D against A, TM-score 0.96
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
- Every structure of UniProt P23827
- Elsewhere: RCSB PDB 1XXD · PDBe 1XXD · UniProt P03951 · UniProt P23827
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