Research workbench
Structure of the cbs domain of the bacterial CNNM/CORC family MG2+ transporter in complex with the novel inhibitor IGN95A
Analyse Structure of the cbs domain of the bacterial CNNM/CORC family MG2+ transporter… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7CFK
- Type
- protein
- Length
- 329 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hemolysin
- UniProt
- A0A109QFA5
- Ligands
- FX6
- Pockets
- 3 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hemolysin | protein | 163 | 47% helix, 21% strand | A0A109QFA5 |
| B | Hemolysin | protein | 166 | 46% helix, 20% strand | A0A109QFA5 |
Ligands and binding sites
- FX6 · (2S)-2-[(6-azanyl-9H-purin-8-yl)sulfanyl]butanoic acid · ligand · 2 copies · chains A, B
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 720 | 0.70 | 0.76 | 54 | FX6 |
| 2 | 77 | 0.49 | 0.83 | 19 | empty |
| 3 | 60 | 0.45 | 0.83 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1935 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 7CFK · Structure of the CBS domain of the bacterial CNNM/CorC family Mg2+ transporter in complex… · 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 A0A109QFA5
- Elsewhere: RCSB PDB 7CFK · PDBe 7CFK · UniProt A0A109QFA5
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