MolNFT v1 · #157153 · protein
Structure of cysteine-free human insulin-degrading enzyme in complex with substrate-selective macrocycle inhibitor 63
6MQ3: “Structure of cysteine-free human insulin-degrading enzyme in complex with substrate-selective macrocycle…”. X-ray diffraction, 1 ligand (J22), 20 pockets (best druggability 0.78). MolNFT v1 #157153 on GenesisL1: 3D structure…
- PDB
- 6MQ3
- Type
- protein
- Length
- 1,918 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
- J22
- Pockets
- 20 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Insulin-degrading enzyme (EC 3.4.24.56) | protein | 959 | 43% helix, 20% strand | P14735 |
Ligands and binding sites
- J22 · {(8R,9S,10S)-9-(2',3'-dimethyl[1,1'-biphenyl]-4-yl)-6-[(1-methyl-1H-imidazol-2-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decan-10-yl}methanol · ligand · 2 copies · chains A, B
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · 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, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1133 | 0.78 | 0.80 | 107 | empty |
| 2 | 853 | 0.75 | 0.79 | 101 | EPE |
| 3 | 660 | 0.74 | 0.80 | 100 | J22 |
| 4 | 474 | 0.71 | 0.81 | 67 | J22 |
| 5 | 660 | 0.71 | 0.78 | 97 | empty |
Interfaces
1 interface between chains.
- A–B · 916 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 6MQ3 · Structure of Cysteine-free Human Insulin-Degrading Enzyme in complex with… · 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 6MQ3 · PDBe 6MQ3 · UniProt P14735
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