MolNFT v1 · #23480 · protein
Myo-inositol phosphate synthase mips from a. fulgidus
1U1I · Myo-inositol-1-phosphate synthase: “Myo-inositol phosphate synthase mips from a. fulgidus”. X-ray diffraction, 3 ligands (NAD, K, PO4), 15 pockets (best druggability 0.86). MolNFT v1 #23480 on GenesisL1: 3D structure, binding sites…
- PDB
- 1U1I
- 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
- UniProt
- O28480
- Ligands
- NAD, K, PO4
- Pockets
- 15 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Myo-inositol-1-phosphate synthase | protein | 392 | 42% helix, 16% strand | O28480 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- K · Potassium ion · metal · 2 copies · chains B, C
- PO4 · Phosphate ion · ion · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 395 | 0.86 | 0.94 | 51 | NAD |
| 2 | 407 | 0.85 | 0.93 | 55 | PO4, K, NAD |
| 3 | 532 | 0.83 | 0.89 | 65 | NAD |
| 4 | 374 | 0.83 | 0.92 | 59 | PO4, K, NAD |
| 5 | 821 | 0.78 | 0.81 | 51 | empty |
Interfaces
6 interfaces between chains.
- A–B · 2542 Ų buried · 22 hydrogen bonds · protein-protein
- C–D · 2537 Ų buried · 26 hydrogen bonds · protein-protein
- A–C · 1113 Ų buried · 12 hydrogen bonds · protein-protein
- B–D · 1112 Ų buried · 15 hydrogen bonds · protein-protein
- B–C · 248 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 1U1I · Myo-inositol phosphate synthase mIPS from A. fulgidus · 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 1U1I · PDBe 1U1I · UniProt O28480
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