MolNFT v1 · #72621 · protein
Archaeoglobus fulgidus aquaporin
3NE2 · Probable aquaporin aqpm: “Archaeoglobus fulgidus aquaporin”. X-ray diffraction, 20 pockets (best druggability 0.81). MolNFT v1 #72621 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3NE2
- Type
- protein
- Length
- 1,955 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable aquaporin aqpm
- UniProt
- O28846
- Pockets
- 20 · best druggability 0.81
Structure
x-ray diffraction · 3 distinct chains · 72% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D, F, G, H | Probable aquaporin aqpm | protein | 244 | 73% helix, 0% strand | O28846 |
| C | Probable aquaporin aqpm | protein | 246 | 72% helix, 0% strand | O28846 |
| E | Probable aquaporin aqpm | protein | 245 | 72% helix, 0% strand | O28846 |
Ligands and binding sites
- BOG · octyl beta-D-glucopyranoside · additive · 9 copies · chains A, B, D, E, F, H, C, G
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 18 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 640 | 0.81 | 0.86 | 83 | empty |
| 2 | 775 | 0.80 | 0.83 | 78 | empty |
| 3 | 551 | 0.79 | 0.85 | 67 | BOG |
| 4 | 64 | 0.76 | 0.98 | 20 | empty |
| 5 | 60 | 0.75 | 0.98 | 20 | empty |
Interfaces
19 interfaces between chains.
- A–C · 1973 Ų buried · 15 hydrogen bonds · protein-protein
- F–H · 1909 Ų buried · 16 hydrogen bonds · protein-protein
- C–D · 1894 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 1880 Ų buried · 15 hydrogen bonds · protein-protein
- E–F · 1878 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- O28846 · AlphaFold monomer V2.0 prediction for probable aquaporin aqpm (O28846) · a predicted model of the same protein · chain G against A, 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 O28846
- Elsewhere: RCSB PDB 3NE2 · PDBe 3NE2 · UniProt O28846
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