MolNFT v1 · #64077 · protein
Crystal structure of escherichia COLI methylenetetrahydrofolate reductase mutant PHE223LEU at pH 7.4
3FST · 5,10-methylenetetrahydrofolate reductase: “Crystal structure of escherichia COLI methylenetetrahydrofolate reductase mutant PHE223LEU at pH 7.4”. X-ray diffraction, 3 ligands (FAD, MRY, SO4), 7 pockets (best druggability 0.80).…
- PDB
- 3FST
- Type
- protein
- Length
- 825 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 5,10-methylenetetrahydrofolate reductase
- EC
- 1.5.1.20
- UniProt
- P0AEZ1
- Ligands
- FAD, MRY, SO4
- Pockets
- 7 · best druggability 0.80
Structure
x-ray diffraction · 3 distinct chains · 50% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 5,10-methylenetetrahydrofolate reductase (EC 1.5.1.20) | protein | 286 | 50% helix, 14% strand | P0AEZ1 |
| C | 5,10-methylenetetrahydrofolate reductase (EC 1.5.1.20) | protein | 265 | 49% helix, 15% strand | P0AEZ1 |
| E | 5,10-methylenetetrahydrofolate reductase (EC 1.5.1.20) | protein | 274 | 50% helix, 15% strand | P0AEZ1 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 3 copies · chains A, C, E
- MRY · Meso-erythritol · ligand · chains C
- SO4 · Sulfate ion · ion · 3 copies · chains E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1116 | 0.80 | 0.81 | 114 | FAD, MRY |
| 2 | 627 | 0.72 | 0.79 | 54 | FAD |
| 3 | 471 | 0.69 | 0.79 | 45 | FAD |
| 4 | 72 | 0.52 | 0.85 | 21 | empty |
| 5 | 176 | 0.47 | 0.75 | 28 | empty |
Interfaces
3 interfaces between chains.
- C–E · 1388 Ų buried · 16 hydrogen bonds · protein-protein
- A–C · 659 Ų buried · 13 hydrogen bonds · protein-protein
- A–E · 242 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3FST · Crystal Structure of Escherichia coli Methylenetetrahydrofolate Reductase Mutant… · the same entry in another collection · chain A against A, TM-score 1.00
- P0AEZ1 · AlphaFold monomer V2.0 prediction for 5,10-methylenetetrahydrofolate reductase (P0AEZ1) · 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 P0AEZ1
- Elsewhere: RCSB PDB 3FST · PDBe 3FST · UniProt P0AEZ1
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