Research workbench
Room temperature structure of hache in complex with substrate analog 4K-tma and MMB4 oxime
Analyse Room temperature structure of hache in complex with substrate analog 4K-tma and… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7RB7
- Type
- protein
- Length
- 1,080 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetylcholinesterase
- EC
- 3.1.1.7
- UniProt
- P22303
- Ligands
- NWA, 3VI
- Pockets
- 14 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Acetylcholinesterase (EC 3.1.1.7) | protein | 540 | 37% helix, 17% strand | P22303 |
Ligands and binding sites
- NWA · 4,4-dihydroxy-N,N,N-trimethylpentan-1-aminium · ligand · 2 copies · chains A, B
- 3VI · 1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium} · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1011 | 0.82 | 0.83 | 99 | NWA, 3VI |
| 2 | 374 | 0.61 | 0.77 | 39 | empty |
| 3 | 334 | 0.61 | 0.78 | 38 | empty |
| 4 | 71 | 0.43 | 0.80 | 17 | empty |
| 5 | 102 | 0.41 | 0.77 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 615 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 2 covalent (disulfide, covalent ligand).
Compared structures
- 7RB7 · Room temperature structure of hAChE in complex with substrate analog 4K-TMA and MMB4 oxime · the same entry in another collection · chain A against A, TM-score 1.00
- P22303 · AlphaFold monomer V2.0 prediction for acetylcholinesterase (P22303) · a predicted model of the same protein · 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 P22303
- Elsewhere: RCSB PDB 7RB7 · PDBe 7RB7 · UniProt P22303
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.