MolNFT v1 · #92547 · protein
Crystal structure of aspart insulin at pH 8.5
4GBK · Insulin a chain: “Crystal structure of aspart insulin at pH 8.5”. X-ray diffraction, 3 ligands (CRS, ZN, CL), 1 pocket (best druggability 0.34). MolNFT v1 #92547 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4GBK
- Type
- protein
- Length
- 101 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Insulin a chain; Insulin B chain
- UniProt
- P01308
- Ligands
- CRS, ZN, CL
- Pockets
- 1 · best druggability 0.34
Structure
x-ray diffraction · 3 distinct chains · 58% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Insulin a chain | protein | 21 | 67% helix, 5% strand | P01308 |
| B | Insulin B chain | protein | 29 | 72% helix, 10% strand | P01308 |
| D | Insulin B chain | protein | 30 | 37% helix, 10% strand | P01308 |
Ligands and binding sites
- CRS · M-cresol · ligand · 2 copies · chains A, B, D
- ZN · Zinc ion · metal · 2 copies · 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, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 71 | 0.34 | 0.76 | 13 | CRS |
Interfaces
4 interfaces between chains.
- C–D · 820 Ų buried · 8 hydrogen bonds · protein-protein
- B–D · 668 Ų buried · 11 hydrogen bonds · protein-protein
- A–B · 563 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 69 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 4GBK · Crystal structure of aspart insulin at pH 8.5 · 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 4GBK · PDBe 4GBK · UniProt P01308
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