MolNFT v1 · #38806 · protein
Crystal structure of mouse acetylcholinesterase complexed with 4- ketoamyltrimethylammonium
2HA0: “Crystal structure of mouse acetylcholinesterase complexed with 4- ketoamyltrimethylammonium”. X-ray diffraction, 5 ligands (NWA, CHH, NAG), 15 pockets (best druggability 0.76). MolNFT v1 #38806 on GenesisL1: 3D structure, binding…
- PDB
- 2HA0
- Type
- protein
- Length
- 1,071 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetylcholinesterase
- EC
- 3.1.1.7
- UniProt
- P21836
- Ligands
- NWA, CHH, NAG, FUC, IOD
- Pockets
- 15 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetylcholinesterase (EC 3.1.1.7) | protein | 535 | 39% helix, 18% strand | P21836 |
| B | Acetylcholinesterase (EC 3.1.1.7) | protein | 536 | 38% helix, 18% strand | P21836 |
Ligands and binding sites
- NWA · 4,4-dihydroxy-N,N,N-trimethylpentan-1-aminium · ligand · 2 copies · chains A, B
- CHH · N,N,N-trimethyl-4-oxopentan-1-aminium · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A, B
- FUC · alpha-L-fucopyranose · sugar · chains A
- IOD · Iodide ion · ion · 14 copies · chains A, B
- P6G · Hexaethylene glycol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 268 | 0.76 | 0.89 | 35 | IOD, NWA, CHH |
| 2 | 256 | 0.75 | 0.88 | 35 | IOD, NWA, CHH |
| 3 | 457 | 0.65 | 0.77 | 40 | IOD |
| 4 | 161 | 0.64 | 0.85 | 19 | P6G |
| 5 | 407 | 0.63 | 0.77 | 39 | IOD |
Interfaces
1 interface between chains.
- A–B · 1021 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 3 glycan, 2 covalent (disulfide, N-glycosylation, covalent ligand).
Compared structures
- 2HA0 · Crystal structure of mouse acetylcholinesterase complexed with 4-ketoamyltrimethylammonium · the same entry in another collection · chain A against A, TM-score 1.00
- P21836 · AlphaFold monomer V2.0 prediction for acetylcholinesterase (P21836) · a predicted model of the same protein · chain B 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 P21836
- Elsewhere: RCSB PDB 2HA0 · PDBe 2HA0 · UniProt P21836
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