MolNFT v1 · #83793 · protein
Crystal structure of lymnaea stagnalis acetylcholine-binding protein Q55R mutant complexed with clothianidin
3WTI: “Crystal structure of lymnaea stagnalis acetylcholine-binding protein Q55R mutant complexed with clothianidin”. X-ray diffraction, 1 ligand (CT4), 20 pockets (best druggability 0.74). MolNFT v1 #83793 on GenesisL1: 3D structure…
- PDB
- 3WTI
- Type
- protein
- Length
- 1,038 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetylcholine-binding protein
- UniProt
- P58154
- Ligands
- CT4
- Pockets
- 20 · best druggability 0.74
Structure
x-ray diffraction · 3 distinct chains · 8% helix, 47% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Acetylcholine-binding protein | protein | 207 | 8% helix, 47% strand | P58154 |
| B | Acetylcholine-binding protein | protein | 208 | 8% helix, 47% strand | P58154 |
| D, E | Acetylcholine-binding protein | protein | 208 | 8% helix, 47% strand | P58154 |
Ligands and binding sites
- CT4 · 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine · ligand · 5 copies · chains A, B, C, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 18 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 291 | 0.74 | 0.87 | 42 | CT4 |
| 2 | 293 | 0.74 | 0.86 | 40 | CT4 |
| 3 | 260 | 0.72 | 0.86 | 33 | CT4 |
| 4 | 177 | 0.68 | 0.87 | 26 | CT4 |
| 5 | 397 | 0.68 | 0.80 | 48 | empty |
Interfaces
5 interfaces between chains.
- B–C · 1405 Ų buried · 15 hydrogen bonds · protein-protein
- D–E · 1404 Ų buried · 17 hydrogen bonds · protein-protein
- C–D · 1402 Ų buried · 14 hydrogen bonds · protein-protein
- A–E · 1367 Ų buried · 20 hydrogen bonds · protein-protein
- A–B · 1365 Ų buried · 17 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 10 disulfide (disulfide).
Compared structures
- 3WTI · Crystal Structure of Lymnaea stagnalis Acetylcholine-Binding Protein Q55R Mutant… · the same entry in another collection · chain E against E, TM-score 1.00
- P58154 · AlphaFold monomer V2.0 prediction for acetylcholine-binding protein (P58154) · a predicted model of the same protein · chain E against A, TM-score 0.98
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 P58154
- Elsewhere: RCSB PDB 3WTI · PDBe 3WTI · UniProt P58154
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