MolNFT v1 · #93094 · protein
Structure analysis of cysteine free insulin degrading enzyme (ide) with compound BDM43079 [{[(S)-2-(1H-imidazol-4-yl)-1-methylcarbamoyl- ethylcarbamoyl]-methyl}-(3-phenyl-propyl)-amino]-acetic acid
4GS8 · Insulin-degrading enzyme: “Structure analysis of cysteine free insulin degrading enzyme (ide) with compound BDM43079…”. X-ray diffraction, 2 ligands (MGJ, ZN), 20 pockets (best druggability 0.79). MolNFT v1 #93094 on GenesisL1: 3D…
- PDB
- 4GS8
- Type
- protein
- Length
- 1,908 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Insulin-degrading enzyme
- EC
- 3.4.24.56
- UniProt
- P14735
- Ligands
- MGJ, ZN
- Pockets
- 20 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Insulin-degrading enzyme (EC 3.4.24.56) | protein | 954 | 44% helix, 20% strand | P14735 |
Ligands and binding sites
- MGJ · N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-N-methyl-L-histidinamide · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 902 | 0.79 | 0.81 | 104 | empty |
| 2 | 963 | 0.75 | 0.78 | 65 | empty |
| 3 | 757 | 0.75 | 0.80 | 95 | empty |
| 4 | 903 | 0.70 | 0.75 | 77 | empty |
| 5 | 529 | 0.65 | 0.77 | 70 | empty |
Interfaces
1 interface between chains.
- A–B · 901 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 4GS8 · Structure analysis of cysteine free insulin degrading enzyme (ide) with compound bdm43079… · 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 P14735
- Elsewhere: RCSB PDB 4GS8 · PDBe 4GS8 · UniProt P14735
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