MolNFT v1 · #38813 · protein
Crystal structure of mutant S203A of mouse acetylcholinesterase complexed with butyrylthiocholine
2HA7: “Crystal structure of mutant S203A of mouse acetylcholinesterase complexed with butyrylthiocholine”. X-ray diffraction, 4 ligands (ETM, BUA, BCH), 14 pockets (best druggability 0.77). MolNFT v1 #38813 on GenesisL1: 3D structure…
- PDB
- 2HA7
- Type
- protein
- Length
- 1,070 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
- ETM, BUA, BCH, IOD
- Pockets
- 14 · best druggability 0.77
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 | 536 | 38% helix, 18% strand | P21836 |
| B | Acetylcholinesterase (EC 3.1.1.7) | protein | 534 | 39% helix, 18% strand | P21836 |
Ligands and binding sites
- ETM · 2-(trimethylammonium)ethyl thiol · ligand · 2 copies · chains A, B
- BUA · butanoic acid · ligand · 2 copies · chains A, B
- BCH · 2-(butyrylsulfanyl)-N,N,N-trimethylethanaminium · ligand · 2 copies · chains A
- IOD · Iodide ion · ion · 9 copies · chains A, B
- P6G · Hexaethylene glycol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 279 | 0.77 | 0.89 | 39 | IOD, ETM, BUA, BCH |
| 2 | 308 | 0.77 | 0.88 | 39 | IOD, ETM, BUA |
| 3 | 831 | 0.74 | 0.78 | 93 | empty |
| 4 | 301 | 0.56 | 0.76 | 34 | IOD |
| 5 | 269 | 0.55 | 0.76 | 34 | IOD |
Interfaces
1 interface between chains.
- A–B · 535 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 2HA7 · Crystal structure of mutant S203A of mouse acetylcholinesterase complexed with… · 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 2HA7 · PDBe 2HA7 · UniProt P21836
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