MolNFT v1 · #41921 · protein
Complex structure of the external thioesterase of the surfactin- synthetase with a carrier domain
2K2Q · Tyrocidine synthetase 3 (tyrocidine synthetase III): “Complex structure of the external thioesterase of the surfactin- synthetase with a carrier domain”. Solution nmr, 6 pockets (best druggability 0.86). MolNFT v1 #41921 on…
- PDB
- 2K2Q
- Type
- protein
- Length
- 324 residues
- Chains
- 2
- Method
- solution nmr
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrocidine synthetase 3 (tyrocidine synthetase III); Surfactin synthetase thioesterase…
- EC
- 3.1.2.-
- UniProt
- O30409, Q08788
- Pockets
- 6 · best druggability 0.86
Structure
solution nmr · 2 distinct chains · 32% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrocidine synthetase 3 (tyrocidine synthetase III) | protein | 82 | 30% helix, 0% strand | O30409 |
| B | Surfactin synthetase thioesterase subunit (EC 3.1.2.-) | protein | 242 | 32% helix, 13% strand | Q08788 |
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 764 | 0.86 | 0.89 | 90 | empty |
| 2 | 540 | 0.76 | 0.83 | 62 | empty |
| 3 | 171 | 0.69 | 0.88 | 30 | empty |
| 4 | 81 | 0.46 | 0.81 | 18 | empty |
| 5 | 79 | 0.39 | 0.78 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1375 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 2K2Q · complex structure of the external thioesterase of the Surfactin-synthetase with a carrier… · the same entry in another collection · chain A against A, TM-score 1.00
- Q08788 · AlphaFold monomer V2.0 prediction for surfactin synthase thioesterase subunit (Q08788) · a predicted model of the same protein · chain B against A, TM-score 0.42
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 O30409
- Every structure of UniProt Q08788
- Elsewhere: RCSB PDB 2K2Q · PDBe 2K2Q · UniProt O30409 · UniProt Q08788
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