MolNFT v1 · #67429 · protein
Crystal structure of the AMPA subunit GLUR2 bound to the allosteric modulator, chlorothiazide
3IK6 · Glutamate receptor 2: “Crystal structure of the AMPA subunit GLUR2 bound to the allosteric modulator, chlorothiazide”. X-ray diffraction, 3 ligands (GLU, HCZ, ZN), 6 pockets (best druggability 0.82). MolNFT v1 #67429 on GenesisL1…
- PDB
- 3IK6
- Type
- protein
- Length
- 774 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutamate receptor 2
- UniProt
- P19491
- Ligands
- GLU, HCZ, ZN
- Pockets
- 6 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B, E, H | Glutamate receptor 2 | protein | 258 | 37% helix, 21% strand | P19491 |
Ligands and binding sites
- GLU · Glutamic acid · ligand · 3 copies · chains B, E, H
- HCZ · 6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide · ligand · 3 copies · chains B, E, H
- ZN · Zinc ion · metal · 5 copies · chains B, E, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1087 | 0.82 | 0.83 | 128 | HCZ |
| 2 | 271 | 0.59 | 0.79 | 30 | empty |
| 3 | 70 | 0.38 | 0.78 | 16 | empty |
| 4 | 78 | 0.36 | 0.76 | 22 | empty |
| 5 | 81 | 0.33 | 0.74 | 14 | empty |
Interfaces
3 interfaces between chains.
- B–E · 839 Ų buried · 8 hydrogen bonds · protein-protein
- E–H · 304 Ų buried · 8 hydrogen bonds · protein-protein
- B–H · 87 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 3 disulfide, 1 covalent (disulfide, covalent ligand).
Compared structures
- 3IK6 · Crystal structure of the AMPA subunit GluR2 bound to the allosteric modulator… · the same entry in another collection · chain B against B, TM-score 1.00
- P19491 · AlphaFold monomer V2.0 prediction for glutamate receptor 2 (P19491) · 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 P19491
- Elsewhere: RCSB PDB 3IK6 · PDBe 3IK6 · UniProt P19491
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