MolNFT v1 · #96433 · protein
Crystal structure of S-nitrosoglutathione reductase from arabidopsis thalina, complex with NAD+
4JJI · Alcohol dehydrogenase class-3: “Crystal structure of S-nitrosoglutathione reductase from arabidopsis thalina, complex with NAD+”. X-ray diffraction, 3 ligands (NAD, ZN, SO4), 3 pockets (best druggability 0.79). MolNFT v1 #96433 on…
- PDB
- 4JJI
- Type
- protein
- Length
- 756 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alcohol dehydrogenase class-3
- EC
- 1.1.1.1, 1.1.1.-, 1.1.1.284
- UniProt
- Q96533
- Ligands
- NAD, ZN, SO4
- Pockets
- 3 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 30% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Alcohol dehydrogenase class-3 (EC 1.1.1.1, 1.1.1.-, 1.1.1.284) | protein | 378 | 30% helix, 25% strand | Q96533 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 4 copies · chains A, B
- SO4 · Sulfate ion · ion · 9 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1092 | 0.79 | 0.81 | 87 | NAD |
| 2 | 1193 | 0.76 | 0.78 | 109 | SO4, NAD |
| 3 | 250 | 0.53 | 0.76 | 35 | SO4 |
Interfaces
1 interface between chains.
- A–B · 1448 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 4JJI · Crystal structure of S-nitrosoglutathione reductase from Arabidopsis thalina, complex… · the same entry in another collection · chain A against A, TM-score 1.00
- Q96533 · AlphaFold monomer V2.0 prediction for alcohol dehydrogenase class-3 (Q96533) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q96533
- Elsewhere: RCSB PDB 4JJI · PDBe 4JJI · UniProt Q96533
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