MolNFT v1 · #127794 · protein
Crystal structure of the cytosolic domain of the cora MG2+ channel from escherichia COLI in complex with magnesium and cobalt hexammine
5N78 · Magnesium transport protein cora: “Crystal structure of the cytosolic domain of the cora MG2+ channel from escherichia COLI in complex with…”. X-ray diffraction, 2 ligands (NCO, MG), 20 pockets (best druggability 0.77). MolNFT v1…
- PDB
- 5N78
- Type
- protein
- Length
- 1,282 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Magnesium transport protein cora
- UniProt
- P0ABI4
- Ligands
- NCO, MG
- Pockets
- 20 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 58% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D, E | Magnesium transport protein cora | protein | 257 | 58% helix, 18% strand | P0ABI4 |
| C | Magnesium transport protein cora | protein | 254 | 57% helix, 18% strand | P0ABI4 |
Ligands and binding sites
- NCO · Cobalt hexammine(iii) · ligand · 14 copies · chains A, C, B, D, E
- MG · Magnesium ion · metal · 6 copies · chains A, B, C, D, E
- PG0 · 2-(2-methoxyethoxy)ethanol · additive · 3 copies · chains B, E, A, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 914 | 0.77 | 0.80 | 55 | MG, NCO |
| 2 | 300 | 0.61 | 0.79 | 24 | empty |
| 3 | 282 | 0.60 | 0.79 | 24 | empty |
| 4 | 298 | 0.60 | 0.78 | 24 | empty |
| 5 | 285 | 0.60 | 0.78 | 25 | empty |
Interfaces
10 interfaces between chains.
- D–E · 1600 Ų buried · 26 hydrogen bonds · protein-protein
- A–B · 1553 Ų buried · 24 hydrogen bonds · protein-protein
- B–E · 1553 Ų buried · 25 hydrogen bonds · protein-protein
- A–C · 1527 Ų buried · 28 hydrogen bonds · protein-protein
- C–D · 1494 Ų buried · 22 hydrogen bonds · protein-protein
Compared structures
- 5N78 · Crystal structure of the cytosolic domain of the CorA Mg2+ channel from Escherichia coli… · the same entry in another collection · chain E against E, TM-score 1.00
- P0ABI4 · AlphaFold monomer V2.0 prediction for magnesium transport protein cora (P0ABI4) · a predicted model of the same protein · chain C 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 P0ABI4
- Elsewhere: RCSB PDB 5N78 · PDBe 5N78 · UniProt P0ABI4
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