MolNFT v1 · #182508 · protein
Crystal structure of tryptophan synthase in complex with F9, cs+, benzimidazole, PH7.8 - alpha aminoacrylate form - E(A-A)(BZI)
7MT6 · Tryptophan synthase alpha chain: “Crystal structure of tryptophan synthase in complex with F9, cs+, benzimidazole, PH7.8 - alpha aminoacrylate…”. X-ray diffraction, 4 ligands (BZI, F9F, 0JO), 5 pockets (best druggability 0.80).…
- PDB
- 7MT6
- 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
- A0A0D6FWC1, P0A2K1
- Ligands
- BZI, F9F, 0JO, CS
- Pockets
- 5 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 18% 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 | A0A0D6FWC1 |
| B | Tryptophan synthase beta chain (EC 4.2.1.20) | protein | 395 | 47% helix, 21% strand | P0A2K1 |
Ligands and binding sites
- BZI · Benzimidazole · ligand · 2 copies · chains B
- F9F · 2-({[4-(trifluoromethoxy)phenyl]sulfonyl}amino)ethyl dihydrogen phosphate · ligand · chains A, B
- 0JO · 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid · ligand · chains B
- CS · Cesium ion · metal · 2 copies · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 135 | 0.80 | 0.97 | 33 | F9F |
| 2 | 122 | 0.79 | 0.98 | 36 | 0JO, BZI |
| 3 | 113 | 0.44 | 0.77 | 21 | empty |
| 4 | 79 | 0.37 | 0.77 | 21 | empty |
| 5 | 59 | 0.34 | 0.77 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1406 Ų buried · 26 hydrogen bonds · protein-protein
Compared structures
- 7MT6 · Crystal structure of tryptophan synthase in complex with F9, Cs+, benzimidazole, pH7.8… · the same entry in another collection · chain A against A, TM-score 1.00
- P0A2K1 · AlphaFold monomer V2.0 prediction for tryptophan synthase beta chain (P0A2K1) · a predicted model of the same protein · chain B 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 A0A0D6FWC1
- Every structure of UniProt P0A2K1
- Elsewhere: RCSB PDB 7MT6 · PDBe 7MT6 · UniProt A0A0D6FWC1 · UniProt P0A2K1
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