MolNFT v1 · #105744 · protein
Crystal structure of human insulin degrading enzyme (ide) in complex with compound 71290
4RE9 · Insulin-degrading enzyme: “Crystal structure of human insulin degrading enzyme (ide) in complex with compound 71290”. X-ray diffraction, 2 ligands (3M9, ZN), 20 pockets (best druggability 0.85). MolNFT v1 #105744 on GenesisL1: 3D…
- PDB
- 4RE9
- Type
- protein
- Length
- 1,912 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
- 3M9, ZN
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Insulin-degrading enzyme (EC 3.4.24.56) | protein | 956 | 45% helix, 20% strand | P14735 |
Ligands and binding sites
- 3M9 · 4-fluoro-N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-5-yl}methyl)benzamide · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 10 copies · chains A, B
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · 2 copies · chains A, B
- 1PE · Pentaethylene glycol · additive · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · chains 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, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1143 | 0.85 | 0.85 | 98 | EPE, PEG |
| 2 | 438 | 0.72 | 0.82 | 61 | ZN, 3M9 |
| 3 | 548 | 0.71 | 0.80 | 66 | 3M9, EPE |
| 4 | 98 | 0.67 | 0.91 | 18 | empty |
| 5 | 119 | 0.60 | 0.85 | 17 | PEG |
Interfaces
1 interface between chains.
- A–B · 1528 Ų buried · 18 hydrogen bonds · protein-protein
Compared structures
- 4RE9 · Crystal structure of human insulin degrading enzyme (IDE) in complex with compound 71290 · 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 4RE9 · PDBe 4RE9 · UniProt P14735
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