MolNFT v1 · #76309 · protein
The allosteric E*-E equilibrium is a key property of the trypsin fold
3QGN · Thrombin light chain: “The allosteric E*-E equilibrium is a key property of the trypsin fold”. X-ray diffraction, 3 ligands (NAG, IOD, CL), 2 pockets (best druggability 0.49). MolNFT v1 #76309 on GenesisL1: 3D structure, binding…
- PDB
- 3QGN
- Type
- protein
- Length
- 276 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thrombin light chain; Thrombin heavy chain
- EC
- 3.4.21.5
- UniProt
- P00734
- Ligands
- NAG, IOD, CL
- Pockets
- 2 · best druggability 0.49
Structure
x-ray diffraction · 2 distinct chains · 18% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thrombin light chain (EC 3.4.21.5) | protein | 29 | 38% helix, 0% strand | P00734 |
| B | Thrombin heavy chain (EC 3.4.21.5) | protein | 247 | 16% helix, 35% strand | P00734 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · chains B
- IOD · Iodide ion · ion · 6 copies · chains A, B
- CL · Chloride ion · ion · chains B
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 | 149 | 0.49 | 0.78 | 25 | empty |
| 2 | 56 | 0.27 | 0.73 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1156 Ų buried · 27 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide, 1 glycan (disulfide, N-glycosylation).
Compared structures
- 3QGN · The allosteric E*-E equilibrium is a key property of the trypsin fold · the same entry in another collection · chain A against A, TM-score 1.00
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 P00734
- Elsewhere: RCSB PDB 3QGN · PDBe 3QGN · UniProt P00734
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