MolNFT v1 · #76811 · protein
L-myo-inositol 1-phosphate synthase from archaeoglobus mutant N255A
3QW2 · Myo-inositol-1-phosphate synthase (INO1): “L-myo-inositol 1-phosphate synthase from archaeoglobus mutant N255A”. X-ray diffraction, 4 ligands (NAD, K, SO4), 17 pockets (best druggability 0.86). MolNFT v1 #76811 on GenesisL1: 3D…
- PDB
- 3QW2
- Type
- protein
- Length
- 1,568 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Myo-inositol-1-phosphate synthase (INO1)
- EC
- 5.5.1.4
- UniProt
- O28480
- Ligands
- NAD, K, SO4, PO4
- Pockets
- 17 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Myo-inositol-1-phosphate synthase (INO1) (EC 5.5.1.4) | protein | 392 | 47% helix, 17% strand | O28480 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- K · Potassium ion · metal · 3 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 8 copies · chains A, B, C, D
- PO4 · Phosphate ion · ion · 4 copies · chains A, B, C, D
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 365 | 0.86 | 0.95 | 59 | PO4, NAD, K |
| 2 | 324 | 0.85 | 0.95 | 54 | PO4, NAD, GOL |
| 3 | 343 | 0.85 | 0.95 | 51 | PO4, NAD, GOL |
| 4 | 328 | 0.85 | 0.95 | 54 | PO4, NAD, K |
| 5 | 769 | 0.79 | 0.83 | 52 | empty |
Interfaces
6 interfaces between chains.
- A–B · 2546 Ų buried · 23 hydrogen bonds · protein-protein
- C–D · 2526 Ų buried · 26 hydrogen bonds · protein-protein
- B–D · 1158 Ų buried · 18 hydrogen bonds · protein-protein
- A–C · 1105 Ų buried · 13 hydrogen bonds · protein-protein
- A–D · 292 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 3QW2 · L-myo-inositol 1-phosphate synthase from Archaeoglobus mutant N255A · 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 O28480
- Elsewhere: RCSB PDB 3QW2 · PDBe 3QW2 · UniProt O28480
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