Research workbench
Crystal structure of mutant S203A of mouse acetylcholinesterase complexed with succinylcholine
Analyse Crystal structure of mutant S203A of mouse acetylcholinesterase complexed with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2HA6
- Type
- protein
- Length
- 1,069 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
- SCK
- 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 | 533 | 38% helix, 18% strand | P21836 |
Ligands and binding sites
- SCK · 2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxy)]bis(n,n,n-trimethylethanaminium) · ligand · 4 copies · chains A, B
- P6G · Hexaethylene glycol · additive · chains A, B
- ACY · Acetic acid · 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, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 314 | 0.77 | 0.88 | 36 | SCK |
| 2 | 321 | 0.77 | 0.87 | 35 | SCK, ACY |
| 3 | 246 | 0.64 | 0.82 | 28 | P6G |
| 4 | 390 | 0.62 | 0.77 | 34 | empty |
| 5 | 366 | 0.59 | 0.76 | 37 | empty |
Interfaces
1 interface between chains.
- A–B · 989 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 2HA6 · 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 2HA6 · PDBe 2HA6 · UniProt P21836
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