MolNFT v1 · #27222 · protein
Structure of insulin
1XDA · Fatty acid acylated insulin: “Structure of insulin”. X-ray diffraction, 4 ligands (IPH, MYR, ZN), 3 pockets (best druggability 0.55). MolNFT v1 #27222 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1XDA
- Type
- protein
- Length
- 200 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Fatty acid acylated insulin
- UniProt
- P01308
- Ligands
- IPH, MYR, ZN, CL
- Pockets
- 3 · best druggability 0.55
Structure
x-ray diffraction · 2 distinct chains · 68% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, E, G | Fatty acid acylated insulin | protein | 21 | 62% helix, 5% strand | P01308 |
| B, D, F, H | Fatty acid acylated insulin | protein | 29 | 72% helix, 10% strand | P01308 |
Ligands and binding sites
- IPH · Phenol · ligand · 4 copies · chains B, D, F, H
- MYR · Myristic acid · ligand · 4 copies · chains A, B, D, E, F, C, G, H
- ZN · Zinc ion · metal · 4 copies · chains B, D, F, H
- CL · Chloride ion · ion · 4 copies · chains B, D, F, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 241 | 0.55 | 0.77 | 25 | MYR |
| 2 | 65 | 0.37 | 0.78 | 12 | empty |
| 3 | 62 | 0.31 | 0.75 | 12 | empty |
Interfaces
12 interfaces between chains.
- F–H · 726 Ų buried · 14 hydrogen bonds · protein-protein
- B–D · 684 Ų buried · 12 hydrogen bonds · protein-protein
- E–F · 624 Ų buried · 6 hydrogen bonds · protein-protein
- A–B · 615 Ų buried · 5 hydrogen bonds · protein-protein
- G–H · 591 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 disulfide, 5 lipid (disulfide, myristoylation).
Compared structures
- 1XDA · Structure of insulin · 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 P01308
- Elsewhere: RCSB PDB 1XDA · PDBe 1XDA · UniProt P01308
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