MolNFT v1 · #29989 · protein
Escherichia COLI methylenetetrahydrofolate reductase (reduced) complexed with NADH, pH 7.25
1ZPT · 5,10-methylenetetrahydrofolate reductase: “Escherichia COLI methylenetetrahydrofolate reductase (reduced) complexed with NADH, pH 7.25”. X-ray diffraction, 3 ligands (FAD, NAI, SO4), 7 pockets (best druggability 0.77). MolNFT v1…
- PDB
- 1ZPT
- Type
- protein
- Length
- 821 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 5,10-methylenetetrahydrofolate reductase
- EC
- 1.7.99.5
- UniProt
- P00394
- Ligands
- FAD, NAI, SO4
- Pockets
- 7 · best druggability 0.77
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 1.7.99.5) | protein | 271 | 49% helix, 15% strand | P00394 |
| B | 5,10-methylenetetrahydrofolate reductase (EC 1.7.99.5) | protein | 285 | 50% helix, 14% strand | P00394 |
| C | 5,10-methylenetetrahydrofolate reductase (EC 1.7.99.5) | protein | 265 | 49% helix, 15% strand | P00394 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 3 copies · chains A, B, C
- NAI · 1,4-dihydronicotinamide adenine dinucleotide · ligand · 3 copies · chains A, B, C
- SO4 · Sulfate ion · ion · 4 copies · chains A, B, C
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 | 500 | 0.77 | 0.84 | 69 | empty |
| 2 | 762 | 0.75 | 0.80 | 67 | SO4, FAD, NAI |
| 3 | 678 | 0.75 | 0.80 | 57 | FAD, NAI |
| 4 | 450 | 0.66 | 0.78 | 47 | FAD, NAI |
| 5 | 186 | 0.47 | 0.75 | 22 | empty |
Interfaces
3 interfaces between chains.
- A–C · 1412 Ų buried · 16 hydrogen bonds · protein-protein
- B–C · 662 Ų buried · 11 hydrogen bonds · protein-protein
- A–B · 198 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 1ZPT · Escherichia coli Methylenetetrahydrofolate Reductase (reduced) complexed with NADH, pH… · 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 P00394
- Elsewhere: RCSB PDB 1ZPT · PDBe 1ZPT · UniProt P00394
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