MolNFT v1 · #122170 · protein
Acetylcholinesterase of torpedo californica in complex with the N- methyl-indoxylacetate hydrolysis products
5IH7: “Acetylcholinesterase of torpedo californica in complex with the N- methyl-indoxylacetate hydrolysis products”. X-ray diffraction, 2 ligands (OMI, NAG), 5 pockets (best druggability 0.79). MolNFT v1 #122170 on GenesisL1: 3D…
- PDB
- 5IH7
- 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
- OMI, NAG
- Pockets
- 5 · best druggability 0.79
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
- OMI · 1-methyl-1,2-dihydro-3H-indol-3-one · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A
- PG4 · Tetraethylene glycol · additive · chains A
- ACT · Acetate ion · additive · 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 | 332 | 0.79 | 0.89 | 37 | OMI, PG4, ACT |
| 2 | 357 | 0.59 | 0.76 | 36 | empty |
| 3 | 128 | 0.43 | 0.76 | 20 | empty |
| 4 | 79 | 0.40 | 0.78 | 14 | empty |
| 5 | 58 | 0.35 | 0.78 | 13 | empty |
Modifications
Observed in the structure: 3 disulfide, 2 glycan (disulfide, N-glycosylation).
Compared structures
- 5IH7 · Acetylcholinesterase of Torpedo californica in complex with the N-methyl-indoxylacetate… · 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 5IH7 · PDBe 5IH7 · UniProt P04058
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