MolNFT v1 · #36987 · protein
ALA177VAL mutant of E. COLI methylenetetrahydrofolate reductase complex with LY309887
2FMN · 5,10-methylenetetrahydrofolate reductase: “ALA177VAL mutant of E. COLI methylenetetrahydrofolate reductase complex with LY309887”. X-ray diffraction, 2 ligands (FAD, 4HF), 4 pockets (best druggability 0.83). MolNFT v1 #36987 on…
- PDB
- 2FMN
- Type
- protein
- Length
- 846 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, 4HF
- Pockets
- 4 · best druggability 0.83
Structure
x-ray diffraction · 3 distinct chains · 49% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 5,10-methylenetetrahydrofolate reductase (EC 1.5.1.20) | protein | 288 | 50% helix, 13% strand | P0AEZ1 |
| B | 5,10-methylenetetrahydrofolate reductase (EC 1.5.1.20) | protein | 287 | 51% helix, 13% strand | P0AEZ1 |
| C | 5,10-methylenetetrahydrofolate reductase (EC 1.5.1.20) | protein | 271 | 48% helix, 15% strand | P0AEZ1 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 3 copies · chains A, B, C
- 4HF · N-[(5-{2-[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}-2-thienyl)carbonyl]-L-glutamic acid · ligand · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1102 | 0.83 | 0.84 | 123 | FAD, 4HF |
| 2 | 667 | 0.75 | 0.81 | 62 | FAD, 4HF |
| 3 | 640 | 0.75 | 0.81 | 64 | FAD, 4HF |
| 4 | 268 | 0.55 | 0.76 | 25 | empty |
Interfaces
3 interfaces between chains.
- A–C · 1486 Ų buried · 19 hydrogen bonds · protein-protein
- B–C · 709 Ų buried · 17 hydrogen bonds · protein-protein
- A–B · 223 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 2FMN · Ala177Val mutant of E. coli Methylenetetrahydrofolate Reductase complex with LY309887 · 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 B against A, TM-score 0.99
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 2FMN · PDBe 2FMN · UniProt P0AEZ1
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