Research workbench
Crystal structure of chloroflexus aggregans ene-reductase caoye holoenzyme
Analyse Crystal structure of chloroflexus aggregans ene-reductase caoye holoenzyme in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7O0T
- Type
- protein
- Length
- 1,416 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NADH:FLAVIN OXIDOREDUCTASE/NADH oxidase
- UniProt
- B8G5D6
- Ligands
- FMN
- Pockets
- 8 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | NADH:FLAVIN OXIDOREDUCTASE/NADH oxidase | protein | 354 | 38% helix, 16% strand | B8G5D6 |
Ligands and binding sites
- FMN · Flavin mononucleotide · ligand · 4 copies · chains A, C, B, D
- MLI · Malonate ion · additive · 5 copies · chains A, C, B, D
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 | 1126 | 0.76 | 0.78 | 107 | empty |
| 2 | 526 | 0.71 | 0.80 | 51 | FMN, MLI |
| 3 | 530 | 0.71 | 0.80 | 55 | FMN, MLI |
| 4 | 353 | 0.66 | 0.80 | 40 | empty |
| 5 | 485 | 0.63 | 0.77 | 40 | empty |
Interfaces
5 interfaces between chains.
- A–C · 1476 Ų buried · 23 hydrogen bonds · protein-protein
- C–D · 371 Ų buried · 5 hydrogen bonds · protein-protein
- B–C · 348 Ų buried · 1 hydrogen bond · protein-protein
- A–B · 258 Ų buried · 2 hydrogen bonds · protein-protein
- B–D · 26 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 7O0T · Crystal structure of Chloroflexus aggregans ene-reductase CaOYE holoenzyme · 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 B8G5D6
- Elsewhere: RCSB PDB 7O0T · PDBe 7O0T · UniProt B8G5D6
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