MolNFT v1 · #112039 · protein
Elic bound with the anesthetic isoflurane in the resting state
4Z90 · Gamma-aminobutyric-acid receptor subunit beta-1: “Elic bound with the anesthetic isoflurane in the resting state”. X-ray diffraction, 1 ligand (4LE), 20 pockets (best druggability 0.83). MolNFT v1 #112039 on GenesisL1: 3D structure…
- PDB
- 4Z90
- Type
- protein
- Length
- 3,090 residues
- Chains
- 10
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Gamma-aminobutyric-acid receptor subunit beta-1
- UniProt
- E0SJQ4
- Ligands
- 4LE
- Pockets
- 20 · best druggability 0.83
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 | Gamma-aminobutyric-acid receptor subunit beta-1 | protein | 309 | 32% helix, 33% strand | E0SJQ4 |
Ligands and binding sites
- 4LE · (2R)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane · ligand · 4 copies · chains A, B, C, D, E, F, G, H, I, J
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 10 copies · chains A, B, E, C, D, F, G, H, I, J
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 | 1001 | 0.83 | 0.83 | 118 | empty |
| 2 | 742 | 0.82 | 0.86 | 92 | empty |
| 3 | 922 | 0.82 | 0.84 | 98 | empty |
| 4 | 1079 | 0.82 | 0.83 | 116 | empty |
| 5 | 168 | 0.82 | 0.97 | 20 | 4LE |
Interfaces
22 interfaces between chains.
- B–C · 2671 Ų buried · 20 hydrogen bonds · protein-protein
- A–B · 2646 Ų buried · 24 hydrogen bonds · protein-protein
- F–J · 2634 Ų buried · 25 hydrogen bonds · protein-protein
- F–G · 2631 Ų buried · 22 hydrogen bonds · protein-protein
- G–H · 2625 Ų buried · 26 hydrogen bonds · protein-protein
Compared structures
- 4Z90 · ELIC bound with the anesthetic isoflurane in the resting state · the same entry in another collection · chain J against J, TM-score 1.00
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
- Elsewhere: RCSB PDB 4Z90 · PDBe 4Z90 · UniProt E0SJQ4
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