MolNFT v1 · #165124 · protein
Tsetse thrombin inhibitor in complex with human alpha-thrombin - tetragonal form at 7KEV
6TKJ · Thrombin light chain: “Tsetse thrombin inhibitor in complex with human alpha-thrombin - tetragonal form at 7KEV”. X-ray diffraction, 1 ligand (NAG), 4 pockets (best druggability 0.52). MolNFT v1 #165124 on GenesisL1: 3D structure…
- PDB
- 6TKJ
- Type
- protein
- Length
- 297 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thrombin light chain; Thrombin heavy chain; Tsetse thrombin inhibitor
- EC
- 3.4.21.5
- UniProt
- P00734, O97373
- Ligands
- NAG
- Pockets
- 4 · best druggability 0.52
Structure
x-ray diffraction · 3 distinct chains · 18% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| L | Thrombin light chain (EC 3.4.21.5) | protein | 31 | 39% helix, 0% strand | P00734 |
| H | Thrombin heavy chain (EC 3.4.21.5) | protein | 249 | 16% helix, 35% strand | P00734 |
| I | Tsetse thrombin inhibitor | protein | 17 | 0% helix, 6% strand | O97373 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · chains H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
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 | 52 | 0.52 | 0.88 | 17 | empty |
| 2 | 98 | 0.46 | 0.80 | 20 | empty |
| 3 | 95 | 0.40 | 0.77 | 18 | empty |
| 4 | 50 | 0.28 | 0.76 | 16 | empty |
Interfaces
2 interfaces between chains.
- H–I · 1371 Ų buried · 18 hydrogen bonds · protein-protein
- L–H · 1232 Ų buried · 24 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide, 2 modified, 1 glycan (disulfide, sulfation, N-glycosylation).
Compared structures
- 6TKJ · Tsetse thrombin inhibitor in complex with human alpha-thrombin - tetragonal form at 7keV · the same entry in another collection · chain L against L, TM-score 1.00
- O97373 · AlphaFold monomer V2.0 prediction for tsetse thrombin inhibitor (O97373) · a predicted model of the same protein · chain I against A, TM-score 0.21
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
- Every structure of UniProt O97373
- Elsewhere: RCSB PDB 6TKJ · PDBe 6TKJ · UniProt P00734 · UniProt O97373
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