MolNFT v1 · #117768 · protein
Crystal structure of msf-aged torpedo californica acetylcholinesterase in complex with alkylene-linked bis-tacrine dimer (7 carbon linker)
5EI5: “Crystal structure of msf-aged torpedo californica acetylcholinesterase in complex with alkylene-linked…”. X-ray diffraction, 3 ligands (03S, AA7, NAG), 5 pockets (best druggability 0.77). MolNFT v1 #117768 on GenesisL1: 3D…
- PDB
- 5EI5
- Type
- protein
- Length
- 534 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetylcholinesterase
- EC
- 3.1.1.7
- UniProt
- P04058
- Ligands
- 03S, AA7, NAG
- Pockets
- 5 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetylcholinesterase (EC 3.1.1.7) | protein | 534 | 39% helix, 17% strand | P04058 |
Ligands and binding sites
- 03S · methanesulfonic acid · ligand · chains A
- AA7 · N,N'-di-1,2,3,4-tetrahydroacridin-9-ylheptane-1,7-diamine · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 335 | 0.77 | 0.87 | 41 | 03S, AA7 |
| 2 | 306 | 0.56 | 0.76 | 35 | empty |
| 3 | 136 | 0.45 | 0.77 | 21 | empty |
| 4 | 86 | 0.36 | 0.76 | 13 | empty |
| 5 | 72 | 0.36 | 0.77 | 14 | empty |
Modifications
Observed in the structure: 3 disulfide, 3 glycan, 1 covalent (disulfide, N-glycosylation, covalent ligand).
Compared structures
- 5EI5 · Crystal structure of MSF-aged Torpedo californica Acetylcholinesterase in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- P04058 · AlphaFold monomer V2.0 prediction for acetylcholinesterase (P04058) · 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 P04058
- Elsewhere: RCSB PDB 5EI5 · PDBe 5EI5 · UniProt P04058
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