MolNFT v1 · #73134 · protein
Crystal structure of myo-inositol dehydrogenase from bacillus subtilis with bound cofactor
3NT2 · Inositol 2-DEHYDROGENASE/D-chiro-inositol 3-dehydrogenase: “Crystal structure of myo-inositol dehydrogenase from bacillus subtilis with bound cofactor”. X-ray diffraction, 2 ligands (NAD, NAI), 8 pockets (best druggability 0.65).…
- PDB
- 3NT2
- Type
- protein
- Length
- 674 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Inositol 2-DEHYDROGENASE/D-chiro-inositol 3-dehydrogenase
- EC
- 1.1.1.18
- UniProt
- P26935
- Ligands
- NAD, NAI
- Pockets
- 8 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Inositol 2-DEHYDROGENASE/D-chiro-inositol 3-dehydrogenase (EC 1.1.1.18) | protein | 337 | 39% helix, 23% strand | P26935 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · chains A
- NAI · 1,4-dihydronicotinamide adenine dinucleotide · ligand · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 319 | 0.65 | 0.81 | 39 | empty |
| 2 | 379 | 0.61 | 0.77 | 33 | NAI |
| 3 | 252 | 0.59 | 0.79 | 26 | NAD |
| 4 | 57 | 0.49 | 0.85 | 19 | empty |
| 5 | 73 | 0.47 | 0.83 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1430 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 3NT2 · Crystal structure of myo-inositol dehydrogenase from Bacillus subtilis with bound cofactor · the same entry in another collection · chain A against A, TM-score 1.00
- P26935 · AlphaFold monomer V2.0 prediction for inositol 2-DEHYDROGENASE/D-chiro-inositol… · a predicted model of the same protein · 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 P26935
- Elsewhere: RCSB PDB 3NT2 · PDBe 3NT2 · UniProt P26935
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