MolNFT v1 · #145092 · protein
Crystal structure of a chimeric human ALPHA1GABAA receptor in complex with alphaxalone
6CDU · Chimeric ALPHA1GABAA receptor: “Crystal structure of a chimeric human ALPHA1GABAA receptor in complex with alphaxalone”. X-ray diffraction, 1 ligand (EY4), 20 pockets (best druggability 0.77). MolNFT v1 #145092 on GenesisL1: 3D…
- PDB
- 6CDU
- Type
- protein
- Length
- 3,140 residues
- Chains
- 10
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chimeric ALPHA1GABAA receptor
- UniProt
- E0SJQ4, P14867
- Ligands
- EY4
- Pockets
- 20 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 32% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H, I, J | Chimeric ALPHA1GABAA receptor | protein | 314 | 32% helix, 33% strand | E0SJQ4, P14867 |
Ligands and binding sites
- EY4 · (3a,5a)-3-Hydroxypregnane-11,20-dione · ligand · 10 copies · chains A, B, E, C, D, F, J, G, H, I
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 836 | 0.77 | 0.80 | 61 | empty |
| 2 | 646 | 0.76 | 0.82 | 58 | empty |
| 3 | 929 | 0.72 | 0.76 | 81 | empty |
| 4 | 549 | 0.71 | 0.80 | 58 | empty |
| 5 | 483 | 0.71 | 0.81 | 47 | empty |
Interfaces
11 interfaces between chains.
- I–J · 2628 Ų buried · 25 hydrogen bonds · protein-protein
- D–E · 2601 Ų buried · 30 hydrogen bonds · protein-protein
- G–H · 2599 Ų buried · 26 hydrogen bonds · protein-protein
- A–B · 2585 Ų buried · 24 hydrogen bonds · protein-protein
- F–J · 2580 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 6CDU · Crystal structure of a chimeric human alpha1GABAA receptor in complex with alphaxalone · the same entry in another collection · chain J against J, TM-score 1.00
- P14867 · AlphaFold monomer V2.0 prediction for gamma-aminobutyric acid receptor subunit alpha-1… · a predicted model of the same protein · chain J against A, TM-score 0.90
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 E0SJQ4
- Every structure of UniProt P14867
- Elsewhere: RCSB PDB 6CDU · PDBe 6CDU · UniProt E0SJQ4 · UniProt P14867
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