MolNFT v1 · #172701 · protein
Crystal structure of nitrosoglutathione reductase from chlamydomonas reinhardtii in complex with NAD+
7AAU · S-(HYDROXYMETHYL)GLUTATHIONE dehydrogenase: “Crystal structure of nitrosoglutathione reductase from chlamydomonas reinhardtii in complex with NAD+”. X-ray diffraction, 4 ligands (NAD, ZN, MG), 18 pockets (best druggability 0.83).…
- PDB
- 7AAU
- Type
- protein
- Length
- 2,263 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- S-(HYDROXYMETHYL)GLUTATHIONE dehydrogenase
- EC
- 1.1.1.284
- UniProt
- A0A2K3D6R4
- Ligands
- NAD, ZN, MG, CL
- Pockets
- 18 · best druggability 0.83
Structure
x-ray diffraction · 3 distinct chains · 31% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, F | S-(HYDROXYMETHYL)GLUTATHIONE dehydrogenase (EC 1.1.1.284) | protein | 377 | 31% helix, 25% strand | A0A2K3D6R4 |
| C, D | S-(HYDROXYMETHYL)GLUTATHIONE dehydrogenase (EC 1.1.1.284) | protein | 378 | 31% helix, 26% strand | A0A2K3D6R4 |
| E | S-(HYDROXYMETHYL)GLUTATHIONE dehydrogenase (EC 1.1.1.284) | protein | 376 | 31% helix, 26% strand | A0A2K3D6R4 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 6 copies · chains A, F, B, C, D, E
- ZN · Zinc ion · metal · 12 copies · chains A, B, C, D, E, F
- MG · Magnesium ion · metal · chains F
- CL · Chloride ion · ion · 4 copies · chains C, A, F
- PEG · Di(hydroxyethyl)ether · additive · 15 copies · chains A, F, B, C, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 815 | 0.83 | 0.85 | 100 | empty |
| 2 | 1024 | 0.82 | 0.83 | 118 | NAD, PEG |
| 3 | 770 | 0.81 | 0.84 | 83 | NAD, PEG, CL, MG |
| 4 | 1050 | 0.78 | 0.80 | 89 | NAD, PEG |
| 5 | 974 | 0.78 | 0.79 | 70 | NAD, PEG |
Interfaces
7 interfaces between chains.
- B–C · 1747 Ų buried · 23 hydrogen bonds · protein-protein
- D–E · 1734 Ų buried · 23 hydrogen bonds · protein-protein
- A–F · 1729 Ų buried · 22 hydrogen bonds · protein-protein
- A–B · 477 Ų buried · 7 hydrogen bonds · protein-protein
- D–F · 318 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 7AAU · Crystal structure of nitrosoglutathione reductase from Chlamydomonas reinhardtii in… · 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 A0A2K3D6R4
- Elsewhere: RCSB PDB 7AAU · PDBe 7AAU · UniProt A0A2K3D6R4
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