MolNFT v1 · #69495 · protein
Metabotropic glutamate receptor MGLUR1 complexed with LY341495 antagonist
3KS9 · Metabotropic glutamate receptor 1: “Metabotropic glutamate receptor MGLUR1 complexed with LY341495 antagonist”. X-ray diffraction, 3 ligands (Z99, NAG, MG), 9 pockets (best druggability 0.59). MolNFT v1 #69495 on GenesisL1: 3D…
- PDB
- 3KS9
- Type
- protein
- Length
- 887 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Metabotropic glutamate receptor 1
- UniProt
- Q13255
- Ligands
- Z99, NAG, MG
- Pockets
- 9 · best druggability 0.59
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Metabotropic glutamate receptor 1 | protein | 445 | 37% helix, 20% strand | Q13255 |
| B | Metabotropic glutamate receptor 1 | protein | 442 | 38% helix, 20% strand | Q13255 |
Ligands and binding sites
- Z99 · 2-[(1S,2S)-2-carboxycyclopropyl]-3-(9H-xanthen-9-yl)-D-alanine · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · chains A
- MG · Magnesium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 318 | 0.59 | 0.77 | 44 | empty |
| 2 | 292 | 0.53 | 0.75 | 33 | Z99 |
| 3 | 297 | 0.52 | 0.74 | 33 | Z99 |
| 4 | 96 | 0.43 | 0.78 | 20 | empty |
| 5 | 102 | 0.42 | 0.77 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 915 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 2 glycan (disulfide, N-glycosylation).
Compared structures
- 3KS9 · Metabotropic glutamate receptor mGluR1 complexed with LY341495 antagonist · the same entry in another collection · chain A against A, TM-score 1.00
- Q13255 · AlphaFold monomer V2.0 prediction for metabotropic glutamate receptor 1 (Q13255) · a predicted model of the same protein · chain A against A, TM-score 0.87
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 Q13255
- Elsewhere: RCSB PDB 3KS9 · PDBe 3KS9 · UniProt Q13255
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