MolNFT v1 · #144868 · protein
Tryptophan synthase Q114A mutant (internal aldimine state) in complex with N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) with cesium ion bound in the metal coordination site
6C73 · Tryptophan synthase alpha chain: “Tryptophan synthase Q114A mutant (internal aldimine state) in complex with…”. X-ray diffraction, 4 ligands (F9F, PLP, CS), 10 pockets (best druggability 0.82). MolNFT v1 #144868 on GenesisL1: 3D…
- PDB
- 6C73
- Type
- protein
- Length
- 663 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
- F9F, PLP, CS, CL
- Pockets
- 10 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tryptophan synthase alpha chain (EC 4.2.1.20) | protein | 268 | 50% helix, 14% strand | P00929 |
| B | Tryptophan synthase beta chain (EC 4.2.1.20) | protein | 395 | 47% helix, 22% strand | P0A2K1 |
Ligands and binding sites
- F9F · 2-({[4-(trifluoromethoxy)phenyl]sulfonyl}amino)ethyl dihydrogen phosphate · ligand · chains A, B
- PLP · Pyridoxal-5'-phosphate · ligand · chains B
- CS · Cesium ion · metal · 4 copies · chains A, B
- CL · Chloride ion · ion
- DMS · Dimethyl sulfoxide · additive · 20 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 5 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 163 | 0.82 | 0.97 | 45 | DMS, F9F |
| 2 | 313 | 0.76 | 0.88 | 54 | PLP |
| 3 | 64 | 0.39 | 0.80 | 18 | empty |
| 4 | 94 | 0.39 | 0.76 | 14 | DMS |
| 5 | 59 | 0.36 | 0.78 | 19 | DMS |
Interfaces
1 interface between chains.
- A–B · 1431 Ų buried · 28 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 cofactor (pyridoxal phosphate Schiff base).
Compared structures
- 6C73 · Tryptophan synthase Q114A mutant (internal aldimine state) in complex with… · 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 P00929
- Every structure of UniProt P0A2K1
- Elsewhere: RCSB PDB 6C73 · PDBe 6C73 · UniProt P00929 · UniProt P0A2K1
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