Research workbench
Crystal structure of pennisetum glaucum monodehydroascorbate reductase in complex with FADH2
Analyse Crystal structure of pennisetum glaucum monodehydroascorbate reductase in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7BTJ
- Type
- protein
- Length
- 1,728 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pennisetum glaucum monodehydroascorbate reductase
- EC
- 1.6.5.4
- Ligands
- NAD, FDA
- Pockets
- 19 · best druggability 0.86
Structure
x-ray diffraction · 3 distinct chains · 29% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Pennisetum glaucum monodehydroascorbate reductase (EC 1.6.5.4) | protein | 432 | 30% helix, 30% strand | — |
| C | Pennisetum glaucum monodehydroascorbate reductase (EC 1.6.5.4) | protein | 435 | 29% helix, 31% strand | — |
| D | Pennisetum glaucum monodehydroascorbate reductase (EC 1.6.5.4) | protein | 429 | 28% helix, 28% strand | — |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- FDA · Dihydroflavine-adenine dinucleotide · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 864 | 0.86 | 0.89 | 111 | NAD, FDA |
| 2 | 1079 | 0.85 | 0.85 | 125 | NAD, FDA |
| 3 | 613 | 0.83 | 0.88 | 72 | NAD, FDA |
| 4 | 747 | 0.81 | 0.84 | 81 | NAD, FDA |
| 5 | 509 | 0.75 | 0.83 | 57 | empty |
Interfaces
4 interfaces between chains.
- A–C · 1276 Ų buried · 12 hydrogen bonds · protein-protein
- A–B · 617 Ų buried · 8 hydrogen bonds · protein-protein
- C–D · 261 Ų buried · 2 hydrogen bonds · protein-protein
- A–D · 26 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 7BTJ · Crystal structure of Pennisetum glaucum monodehydroascorbate reductase in complex with… · 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
- Elsewhere: RCSB PDB 7BTJ · PDBe 7BTJ
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