MolNFT v1 · #148655 · protein
Structure of human 5,10-methylenetetrahydrofolate reductase (mthfr)
6FCX: “Structure of human 5,10-methylenetetrahydrofolate reductase (mthfr)”. X-ray diffraction, 2 ligands (FAD, SAH), 15 pockets (best druggability 0.82). MolNFT v1 #148655 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6FCX
- Type
- protein
- Length
- 1,186 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Methylenetetrahydrofolate reductase
- EC
- 1.5.1.20
- UniProt
- P42898
- Ligands
- FAD, SAH
- Pockets
- 15 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Methylenetetrahydrofolate reductase (EC 1.5.1.20) | protein | 596 | 43% helix, 16% strand | P42898 |
| B | Methylenetetrahydrofolate reductase (EC 1.5.1.20) | protein | 590 | 40% helix, 15% strand | P42898 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- SAH · S-adenosyl-L-homocysteine · ligand · 2 copies · chains A, B
- CIT · Citric acid · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1068 | 0.82 | 0.83 | 135 | FAD |
| 2 | 519 | 0.78 | 0.85 | 64 | SAH |
| 3 | 1147 | 0.78 | 0.80 | 105 | SAH |
| 4 | 667 | 0.75 | 0.80 | 60 | FAD |
| 5 | 72 | 0.55 | 0.87 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 1426 Ų buried · 35 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 cofactor, 1 covalent (flavinylation, covalent ligand).
Compared structures
- 6FCX · Structure of human 5,10-methylenetetrahydrofolate reductase (MTHFR) · the same entry in another collection · chain A against A, TM-score 1.00
- P42898 · AlphaFold monomer V2.0 prediction for methylenetetrahydrofolate reductase (P42898) · a predicted model of the same protein · chain B against A, TM-score 0.97
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 P42898
- Elsewhere: RCSB PDB 6FCX · PDBe 6FCX · UniProt P42898
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