MolNFT v1 · #40492 · protein
Crystal structure of a divalent metal ion transporter cora at 2.9 a resolution.
2IUB · Divalent cation transport-related protein: “Crystal structure of a divalent metal ion transporter cora at 2.9 a resolution.”. X-ray diffraction, 2 ligands (MG, CL), 20 pockets (best druggability 0.87). MolNFT v1 #40492 on GenesisL1…
- PDB
- 2IUB
- Type
- protein
- Length
- 3,353 residues
- Chains
- 10
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Divalent cation transport-related protein
- UniProt
- Q9WZ31
- Ligands
- MG, CL
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 7 distinct chains · 53% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D, E | Divalent cation transport-related protein | protein | 331 | 54% helix, 16% strand | Q9WZ31 |
| C | Divalent cation transport-related protein | protein | 331 | 54% helix, 16% strand | Q9WZ31 |
| F | Divalent cation transport-related protein | protein | 342 | 52% helix, 16% strand | Q9WZ31 |
| G | Divalent cation transport-related protein | protein | 342 | 52% helix, 16% strand | Q9WZ31 |
| H | Divalent cation transport-related protein | protein | 338 | 53% helix, 16% strand | Q9WZ31 |
| I | Divalent cation transport-related protein | protein | 340 | 54% helix, 16% strand | Q9WZ31 |
| J | Divalent cation transport-related protein | protein | 336 | 53% helix, 16% strand | Q9WZ31 |
Ligands and binding sites
- MG · Magnesium ion · metal · 21 copies · chains A, B, C, E, D, F, I, J, G, H
- CL · Chloride ion · ion · 7 copies · chains A, B, C, D, E, I, J, G, H
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 | 708 | 0.87 | 0.91 | 86 | empty |
| 2 | 458 | 0.83 | 0.90 | 59 | empty |
| 3 | 974 | 0.80 | 0.81 | 78 | MG |
| 4 | 959 | 0.79 | 0.81 | 72 | MG |
| 5 | 972 | 0.79 | 0.81 | 91 | MG |
Interfaces
12 interfaces between chains.
- F–I · 2592 Ų buried · 26 hydrogen bonds · protein-protein
- F–G · 2562 Ų buried · 19 hydrogen bonds · protein-protein
- G–H · 2526 Ų buried · 19 hydrogen bonds · protein-protein
- I–J · 2518 Ų buried · 17 hydrogen bonds · protein-protein
- H–J · 2492 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 2IUB · Crystal structure of a divalent metal ion transporter CorA at 2.9 A resolution. · the same entry in another collection · chain J against J, TM-score 1.00
- Q9WZ31 · AlphaFold monomer V2.0 prediction for COBALT/MAGNESIUM transport protein cora (Q9WZ31) · a predicted model of the same protein · chain E 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 Q9WZ31
- Elsewhere: RCSB PDB 2IUB · PDBe 2IUB · UniProt Q9WZ31
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