MolNFT v1 · #7023 · protein
First protein structure determined from X-ray powder diffraction data
1FUB · Insulin, a chain: “First protein structure determined from X-ray powder diffraction data”. Powder diffraction, 3 ligands (ZN, NA, CL), 1 pocket (best druggability 0.66). MolNFT v1 #7023 on GenesisL1: 3D structure, binding sites and…
- PDB
- 1FUB
- Type
- protein
- Length
- 102 residues
- Chains
- 4
- Method
- powder diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Insulin, a chain; Insulin, B chain
- UniProt
- P01308
- Ligands
- ZN, NA, CL
- Pockets
- 1 · best druggability 0.66
Structure
powder diffraction · 2 distinct chains · 37% helix, 6% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Insulin, a chain | protein | 21 | 33% helix, 0% strand | P01308 |
| B, D | Insulin, B chain | protein | 30 | 40% helix, 10% strand | P01308 |
Ligands and binding sites
- ZN · Zinc ion · metal · 2 copies · chains B, D
- NA · Sodium ion · metal · chains B, D
- CL · Chloride ion · ion · 2 copies · chains B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 137 | 0.66 | 0.87 | 24 | empty |
Interfaces
5 interfaces between chains.
- A–B · 800 Ų buried · 11 hydrogen bonds · protein-protein
- C–D · 660 Ų buried · 8 hydrogen bonds · protein-protein
- B–D · 629 Ų buried · 12 hydrogen bonds · protein-protein
- A–D · 63 Ų buried · 0 hydrogen bonds · protein-protein
- B–C · 30 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 1FUB · First protein structure determined from X-ray powder diffraction data · 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 1FUB · PDBe 1FUB · UniProt P01308
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