MolNFT v1 · #157432 · protein
Gluconobacter ene-reductase (gluer) mutant - T36A
6MYW · N-ethylmaleimide reductase: “Gluconobacter ene-reductase (gluer) mutant - T36A”. X-ray diffraction, 3 ligands (FMN, NA, SO4), 8 pockets (best druggability 0.75). MolNFT v1 #157432 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6MYW
- Type
- protein
- Length
- 1,424 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- N-ethylmaleimide reductase
- UniProt
- A1E8I9
- Ligands
- FMN, NA, SO4
- Pockets
- 8 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | N-ethylmaleimide reductase | protein | 356 | 35% helix, 16% strand | A1E8I9 |
Ligands and binding sites
- FMN · Flavin mononucleotide · ligand · 4 copies · chains A, B, C, D
- NA · Sodium ion · metal · 7 copies · chains B, C
- SO4 · Sulfate ion · ion · 10 copies · chains A, B, C, D
- ACT · Acetate ion · additive · 4 copies · chains A, B, C, D
- GOL · Glycerol · additive · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 403 | 0.75 | 0.85 | 55 | FMN, ACT, SO4 |
| 2 | 523 | 0.74 | 0.82 | 64 | FMN, ACT |
| 3 | 368 | 0.74 | 0.85 | 53 | FMN, ACT |
| 4 | 525 | 0.74 | 0.82 | 66 | FMN, ACT |
| 5 | 902 | 0.69 | 0.75 | 65 | empty |
Interfaces
5 interfaces between chains.
- A–C · 437 Ų buried · 8 hydrogen bonds · protein-protein
- B–D · 428 Ų buried · 11 hydrogen bonds · protein-protein
- A–D · 407 Ų buried · 10 hydrogen bonds · protein-protein
- C–D · 103 Ų buried · 2 hydrogen bonds · protein-protein
- A–B · 47 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6MYW · Gluconobacter Ene-Reductase (GluER) mutant - T36A · 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 A1E8I9
- Elsewhere: RCSB PDB 6MYW · PDBe 6MYW · UniProt A1E8I9
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