MolNFT v1 · #33466 · protein
Tryptophan synthase in complex with N-(4'- trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6) - HIGHF6 complex
2CLF · Tryptophan synthase alpha chain: “Tryptophan synthase in complex with N-(4'- trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6) - HIGHF6…”. X-ray diffraction, 3 ligands (F6F, PLP, NA), 6 pockets (best druggability 0.82). MolNFT…
- PDB
- 2CLF
- Type
- protein
- Length
- 647 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tryptophan synthase alpha chain; Tryptophan synthase beta chain
- EC
- 4.2.1.20
- UniProt
- P00929, P0A2K1
- Ligands
- F6F, PLP, NA
- Pockets
- 6 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 49% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tryptophan synthase alpha chain (EC 4.2.1.20) | protein | 253 | 53% helix, 15% strand | P00929 |
| B | Tryptophan synthase beta chain (EC 4.2.1.20) | protein | 394 | 46% helix, 21% strand | P0A2K1 |
Ligands and binding sites
- F6F · 2-{[4-(trifluoromethoxy)benzoyl]amino}ethyl dihydrogen phosphate · ligand · 2 copies · chains A, B
- PLP · Pyridoxal-5'-phosphate · ligand · chains B
- NA · Sodium ion · metal · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
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 | 213 | 0.82 | 0.95 | 48 | F6F, PLP |
| 2 | 265 | 0.68 | 0.84 | 39 | F6F |
| 3 | 229 | 0.57 | 0.79 | 40 | empty |
| 4 | 82 | 0.38 | 0.77 | 15 | empty |
| 5 | 55 | 0.34 | 0.78 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1293 Ų buried · 25 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 cofactor (pyridoxal phosphate Schiff base).
Compared structures
- 2CLF · Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2… · the same entry in another collection · chain A against A, TM-score 1.00
- P00929 · AlphaFold monomer V2.0 prediction for tryptophan synthase alpha chain (P00929) · a predicted model of the same protein · 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 P00929
- Every structure of UniProt P0A2K1
- Elsewhere: RCSB PDB 2CLF · PDBe 2CLF · UniProt P00929 · UniProt P0A2K1
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