MolNFT v1 · #23103 · protein
Crystal structure of the potent anticoagulant thrombin mutant W215A/E217A in free form
1TQ0 · Prothrombin: “Crystal structure of the potent anticoagulant thrombin mutant W215A/E217A in free form”. X-ray diffraction, 4 pockets (best druggability 0.74). MolNFT v1 #23103 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 1TQ0
- Type
- protein
- Length
- 552 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Prothrombin
- EC
- 3.4.21.5
- UniProt
- P00734
- Pockets
- 4 · best druggability 0.74
Structure
x-ray diffraction · 4 distinct chains · 15% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Prothrombin (EC 3.4.21.5) | protein | 31 | 35% helix, 0% strand | P00734 |
| B | Prothrombin (EC 3.4.21.5) | protein | 247 | 11% helix, 35% strand | P00734 |
| C | Prothrombin (EC 3.4.21.5) | protein | 28 | 36% helix, 0% strand | P00734 |
| D | Prothrombin (EC 3.4.21.5) | protein | 246 | 13% helix, 35% strand | P00734 |
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 857 | 0.74 | 0.78 | 101 | empty |
| 2 | 66 | 0.46 | 0.83 | 19 | empty |
| 3 | 69 | 0.40 | 0.79 | 19 | empty |
| 4 | 70 | 0.29 | 0.73 | 13 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1167 Ų buried · 25 hydrogen bonds · protein-protein
- C–D · 1108 Ų buried · 22 hydrogen bonds · protein-protein
- B–D · 244 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 1TQ0 · Crystal structure of the potent anticoagulant thrombin mutant W215A/E217A in free form · 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 1TQ0 · PDBe 1TQ0 · UniProt P00734
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