MolNFT v1 · #169192 · protein
Human gabaa receptor ALPHA1-BETA2-GAMMA2 subtype in complex with bicuculline methbromide
6X3S · Gamma-aminobutyric acid receptor subunit beta-2: “Human gabaa receptor ALPHA1-BETA2-GAMMA2 subtype in complex with bicuculline methbromide”. Electron microscopy, 4 ligands (J94, NAG, MAN), 20 pockets (best druggability 0.80). MolNFT…
- PDB
- 6X3S
- Type
- protein
- Length
- 2,121 residues
- Chains
- 9
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Gamma-aminobutyric acid receptor subunit beta-2; Gamma-aminobutyric acid receptor subunit…
- UniProt
- P47870, P14867, P18507
- Ligands
- J94, NAG, MAN, BMA
- Pockets
- 20 · best druggability 0.80
Structure
electron microscopy · 7 distinct chains · 25% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Gamma-aminobutyric acid receptor subunit beta-2 | protein | 334 | 36% helix, 30% strand | P47870 |
| B, D | Gamma-aminobutyric acid receptor subunit alpha-1 | protein | 338 | 37% helix, 30% strand | P14867 |
| E | Gamma-aminobutyric acid type a receptor subunit gamma-2 | protein | 333 | 35% helix, 31% strand | P18507 |
| I | Kappa Fab light chain | protein | 105 | 0% helix, 45% strand | — |
| J | IGG2B Fab heavy chain | protein | 116 | 3% helix, 51% strand | — |
| L | Kappa Fab light chain | protein | 106 | 0% helix, 42% strand | — |
| K | IGG2B Fab heavy chain | protein | 117 | 0% helix, 50% strand | — |
Ligands and binding sites
- J94 · (5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1, 3]dioxolo[4,5-g]isoquinolin-6-ium · ligand · 2 copies · chains A, B, C, D
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 11 copies · chains A, B, C, E, D
- MAN · alpha-D-mannopyranose · sugar · 7 copies · chains E, D, A
- BMA · beta-D-mannopyranose · sugar · 3 copies · chains E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 15 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 615 | 0.80 | 0.85 | 56 | empty |
| 2 | 171 | 0.78 | 0.93 | 31 | empty |
| 3 | 100 | 0.76 | 0.96 | 21 | empty |
| 4 | 88 | 0.75 | 0.97 | 24 | empty |
| 5 | 582 | 0.75 | 0.82 | 80 | J94 |
Interfaces
12 interfaces between chains.
- A–E · 2941 Ų buried · 22 hydrogen bonds · protein-protein
- B–C · 2805 Ų buried · 16 hydrogen bonds · protein-protein
- A–B · 2782 Ų buried · 18 hydrogen bonds · protein-protein
- C–D · 2762 Ų buried · 21 hydrogen bonds · protein-protein
- D–E · 2626 Ų buried · 17 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 9 disulfide, 7 glycan (disulfide, N-glycosylation).
Compared structures
- 6X3S · Human GABAA receptor alpha1-beta2-gamma2 subtype in complex with bicuculline methbromide · the same entry in another collection · chain K against K, TM-score 1.00
- P18507 · AlphaFold monomer V2.0 prediction for gamma-aminobutyric acid receptor subunit gamma-2… · a predicted model of the same protein · chain E against A, TM-score 0.98
- P14867 · AlphaFold monomer V2.0 prediction for gamma-aminobutyric acid receptor subunit alpha-1… · a predicted model of the same protein · chain D 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 P47870
- Every structure of UniProt P14867
- Every structure of UniProt P18507
- Elsewhere: RCSB PDB 6X3S · PDBe 6X3S · UniProt P47870 · UniProt P14867 · UniProt P18507
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