MolNFT v1 · #94890 · protein
Structure of the spinach aquaporin SOPIP2;1 at pH 6
4IA4: “Structure of the spinach aquaporin SOPIP2;1 at pH 6”. X-ray diffraction, 1 ligand (HG), 10 pockets (best druggability 0.77). MolNFT v1 #94890 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4IA4
- Type
- protein
- Length
- 967 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aquaporin
- UniProt
- Q41372
- Ligands
- HG
- Pockets
- 10 · best druggability 0.77
Structure
x-ray diffraction · 4 distinct chains · 69% helix, 2% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aquaporin | protein | 243 | 71% helix, 1% strand | Q41372 |
| B | Aquaporin | protein | 241 | 68% helix, 4% strand | Q41372 |
| C | Aquaporin | protein | 245 | 67% helix, 1% strand | Q41372 |
| D | Aquaporin | protein | 238 | 71% helix, 4% strand | Q41372 |
Ligands and binding sites
- HG · Mercury (II) ion · metal · 12 copies · chains A, D, C, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 533 | 0.77 | 0.84 | 67 | empty |
| 2 | 357 | 0.62 | 0.78 | 39 | empty |
| 3 | 240 | 0.61 | 0.80 | 30 | empty |
| 4 | 140 | 0.59 | 0.82 | 27 | empty |
| 5 | 273 | 0.59 | 0.79 | 26 | empty |
Interfaces
6 interfaces between chains.
- B–D · 1485 Ų buried · 4 hydrogen bonds · protein-protein
- A–C · 1479 Ų buried · 5 hydrogen bonds · protein-protein
- A–D · 1420 Ų buried · 6 hydrogen bonds · protein-protein
- B–C · 1420 Ų buried · 5 hydrogen bonds · protein-protein
- A–B · 56 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 4IA4 · Structure of the spinach aquaporin SoPIP2;1 at pH 6 · the same entry in another collection · chain A 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 Q41372
- Elsewhere: RCSB PDB 4IA4 · PDBe 4IA4 · UniProt Q41372
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