MolNFT v1 · #141742 · protein
M3 muscarinic acetylcholine receptor in complex with a selective antagonist
5ZHP · Muscarinic acetylcholine receptor M3,ENDOLYSIN,ENDOLYSIN…: “M3 muscarinic acetylcholine receptor in complex with a selective antagonist”. X-ray diffraction, 2 ligands (9EC, GLC), 10 pockets (best druggability 0.80). MolNFT v1…
- PDB
- 5ZHP
- Type
- protein
- Length
- 788 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Muscarinic acetylcholine receptor M3,ENDOLYSIN,ENDOLYSIN, muscarinic acetylcholine…
- EC
- 3.2.1.17
- UniProt
- P08483, D9IEF7
- Ligands
- 9EC, GLC
- Pockets
- 10 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 80% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Muscarinic acetylcholine receptor M3,ENDOLYSIN,ENDOLYSIN, muscarinic acetylcholine receptor M3 (EC 3.2.1.17) | protein | 394 | 80% helix, 0% strand | P08483, D9IEF7 |
Ligands and binding sites
- 9EC · (1R,2R,4S,5S,7S)-7-({[4-fluoro-2-(thiophen-2-yl) phenyl]carbamoyl}oxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium · ligand · 2 copies · chains A, B
- GLC · alpha-D-glucopyranose · sugar · 2 copies · chains A
- PG4 · Tetraethylene glycol · additive · chains A
- P6G · Hexaethylene glycol · additive · chains B
- CIT · Citric acid · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 500 | 0.80 | 0.86 | 37 | 9EC, P6G |
| 2 | 511 | 0.79 | 0.86 | 44 | PG4, 9EC |
| 3 | 458 | 0.64 | 0.77 | 45 | empty |
| 4 | 414 | 0.62 | 0.77 | 38 | empty |
| 5 | 88 | 0.40 | 0.77 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 287 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 5ZHP · M3 muscarinic acetylcholine receptor in complex with a selective antagonist · the same entry in another collection · chain A against A, TM-score 1.00
- P08483 · AlphaFold monomer V2.0 prediction for muscarinic acetylcholine receptor M3 (P08483) · a predicted model of the same protein · chain B against A, TM-score 0.75
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 P08483
- Every structure of UniProt D9IEF7
- Elsewhere: RCSB PDB 5ZHP · PDBe 5ZHP · UniProt P08483 · UniProt D9IEF7
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