Research workbench
Crystal structure analysis of a quinazolinedione sulfonamide bound to human GLUR2: a novel class of competitive AMPA receptor antagonists with oral activity
Analyse Crystal structure analysis of a quinazolinedione sulfonamide bound to human… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3R7X
- Type
- protein
- Length
- 516 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutamate receptor 2
- UniProt
- P42262
- Ligands
- QSN, GLU
- Pockets
- 3 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glutamate receptor 2 | protein | 259 | 38% helix, 20% strand | P42262 |
| B | Glutamate receptor 2 | protein | 257 | 39% helix, 21% strand | P42262 |
Ligands and binding sites
- QSN · N-[6-(1H-imidazol-1-yl)-7-nitro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]methanesulfonamide · ligand · chains A
- GLU · Glutamic acid · ligand · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1050 | 0.81 | 0.82 | 120 | QSN |
| 2 | 65 | 0.52 | 0.87 | 21 | empty |
| 3 | 88 | 0.37 | 0.76 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1213 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 3R7X · Crystal Structure Analysis of a Quinazolinedione sulfonamide bound to human GluR2: A… · the same entry in another collection · chain B against B, TM-score 1.00
- P42262 · AlphaFold monomer V2.0 prediction for glutamate receptor 2 (P42262) · a predicted model of the same protein · chain B against A, TM-score 0.97
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 P42262
- Elsewhere: RCSB PDB 3R7X · PDBe 3R7X · UniProt P42262
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