MolNFT v1 · #165531 · protein
Four-disulfide insulin analog A22/B22
6TYH · Insulin a chain: “Four-disulfide insulin analog A22/B22”. X-ray diffraction, 4 ligands (IPH, ACN, ZN), 10 pockets (best druggability 0.80). MolNFT v1 #165531 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6TYH
- Type
- protein
- Length
- 305 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Insulin a chain; Insulin B chain
- UniProt
- P01308
- Ligands
- IPH, ACN, ZN, CL
- Pockets
- 10 · best druggability 0.80
Structure
x-ray diffraction · 3 distinct chains · 66% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, E, G, I, K | Insulin a chain | protein | 22 | 45% helix, 5% strand | P01308 |
| B | Insulin B chain | protein | 28 | 75% helix, 11% strand | P01308 |
| D, F, H, J, L | Insulin B chain | protein | 29 | 72% helix, 10% strand | P01308 |
Ligands and binding sites
- IPH · Phenol · ligand · 7 copies · chains A, B, F, J, C, D, E, L, G, H, I, K
- ACN · Acetone · ligand · 2 copies · chains A, B, I, J, F
- ZN · Zinc ion · metal · 2 copies · chains B, F, L, D, H, J
- CL · Chloride ion · ion · 2 copies · chains B, F, L, D, H, J
- GOL · Glycerol · additive · 2 copies · chains C, D, J, B, K, L
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 156 | 0.80 | 0.96 | 32 | IPH |
| 2 | 380 | 0.76 | 0.86 | 51 | IPH, ACN |
| 3 | 289 | 0.72 | 0.85 | 47 | IPH |
| 4 | 60 | 0.60 | 0.91 | 21 | IPH |
| 5 | 107 | 0.48 | 0.80 | 18 | empty |
Interfaces
39 interfaces between chains.
- F–J · 711 Ų buried · 7 hydrogen bonds · protein-protein
- B–H · 705 Ų buried · 11 hydrogen bonds · protein-protein
- D–L · 691 Ų buried · 10 hydrogen bonds · protein-protein
- E–F · 625 Ų buried · 4 hydrogen bonds · protein-protein
- K–L · 611 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 24 disulfide (disulfide).
Compared structures
- 6TYH · Four-Disulfide Insulin Analog A22/B22 · the same entry in another collection · chain H against H, 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 6TYH · PDBe 6TYH · UniProt P01308
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