Research workbench
Structure of the factor xa-like trypsin variant triple-ala (tga) in complex with eglin C
Analyse Structure of the factor xa-like trypsin variant triple-ala (tga) in complex… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4B2A
- Type
- protein
- Length
- 578 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cationic trypsin; Eglin C
- EC
- 3.4.21.4
- UniProt
- P00760, P01051
- Ligands
- CA
- Pockets
- 3 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 13% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Cationic trypsin (EC 3.4.21.4) | protein | 223 | 11% helix, 35% strand | P00760 |
| B, D | Eglin C | protein | 66 | 21% helix, 30% strand | P01051 |
Ligands and binding sites
- CA · Calcium ion · metal · 2 copies · chains A, C
- GOL · Glycerol · additive · 3 copies · chains A, B, C, D
- EDO · 1,2-ethanediol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 271 | 0.70 | 0.85 | 27 | GOL |
| 2 | 270 | 0.66 | 0.83 | 28 | empty |
| 3 | 54 | 0.27 | 0.73 | 13 | empty |
Interfaces
3 interfaces between chains.
- A–B · 889 Ų buried · 17 hydrogen bonds · protein-protein
- C–D · 881 Ų buried · 15 hydrogen bonds · protein-protein
- A–C · 30 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 disulfide (disulfide).
Compared structures
- 4B2A · Structure of the factor Xa-like trypsin variant triple-Ala (TGA) in complex with eglin C · the same entry in another collection · chain A against A, TM-score 1.00
- 1TNJ · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain A against A, TM-score 0.99
- 1TNI · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain A against A, TM-score 0.99
- 1TNK · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain A against A, TM-score 0.99
- 1TNL · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain A against A, TM-score 0.99
- 1TNG · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain A against A, TM-score 0.99
- 1TNH · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P00760
- Every structure of UniProt P01051
- Elsewhere: RCSB PDB 4B2A · PDBe 4B2A · UniProt P00760 · UniProt P01051
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