MolNFT v1 · #30049 · protein
Escherichia COLI methylenetetrahydrofolate reductase (reduced) complexed with NADH, pH 6.0
1ZRQ · 5,10-methylenetetrahydrofolate reductase: “Escherichia COLI methylenetetrahydrofolate reductase (reduced) complexed with NADH, pH 6.0”. X-ray diffraction, 3 ligands (FAD, NAI, SO4), 9 pockets (best druggability 0.74). MolNFT v1…
- PDB
- 1ZRQ
- Type
- protein
- Length
- 836 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
- 9 · best druggability 0.74
Structure
x-ray diffraction · 3 distinct chains · 49% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 5,10-methylenetetrahydrofolate reductase (EC 1.7.99.5) | protein | 281 | 49% helix, 14% strand | P00394 |
| B | 5,10-methylenetetrahydrofolate reductase (EC 1.7.99.5) | protein | 287 | 51% helix, 15% strand | P00394 |
| C | 5,10-methylenetetrahydrofolate reductase (EC 1.7.99.5) | protein | 268 | 48% 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
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 690 | 0.74 | 0.80 | 51 | FAD, NAI |
| 2 | 630 | 0.73 | 0.80 | 52 | FAD, NAI |
| 3 | 597 | 0.71 | 0.79 | 49 | FAD, NAI |
| 4 | 384 | 0.69 | 0.81 | 56 | empty |
| 5 | 281 | 0.55 | 0.76 | 34 | empty |
Interfaces
3 interfaces between chains.
- A–C · 1353 Ų buried · 15 hydrogen bonds · protein-protein
- B–C · 750 Ų buried · 20 hydrogen bonds · protein-protein
- A–B · 242 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 1ZRQ · Escherichia coli Methylenetetrahydrofolate Reductase (reduced) complexed with NADH, pH 6.0 · 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 1ZRQ · PDBe 1ZRQ · UniProt P00394
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