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Mannitol-1-phosphate bound to the phosphatase domain of the bifunctional mannitol-1-phosphate DEHYDROGENASE/PHOSPHATASE mtld- N374A from acinetobacter baumannii
Analyse Mannitol-1-phosphate bound to the phosphatase domain of the bifunctional… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7OCU
- Type
- protein
- Length
- 1,366 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mannitol-1-phosphate DEHYDROGENASE/PHOSPHATASE mtld
- UniProt
- D0C7J2
- Ligands
- 44H, MG, SO4, CL
- Pockets
- 11 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 55% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mannitol-1-phosphate DEHYDROGENASE/PHOSPHATASE mtld | protein | 687 | 55% helix, 14% strand | D0C7J2 |
| B | Mannitol-1-phosphate DEHYDROGENASE/PHOSPHATASE mtld | protein | 679 | 54% helix, 14% strand | D0C7J2 |
Ligands and binding sites
- 44H · D-Mannitol-1-phosphate · ligand · chains B
- MG · Magnesium ion · metal · 3 copies · chains A, B
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
- CL · Chloride ion · ion · chains A
- BME · Beta-mercaptoethanol · additive · chains A
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1161 | 0.87 | 0.88 | 134 | CL, EPE |
| 2 | 570 | 0.75 | 0.83 | 57 | SO4, 44H |
| 3 | 501 | 0.69 | 0.79 | 47 | MG, SO4 |
| 4 | 470 | 0.68 | 0.79 | 38 | BME |
| 5 | 191 | 0.68 | 0.87 | 32 | empty |
Interfaces
1 interface between chains.
- A–B · 4428 Ų buried · 50 hydrogen bonds · protein-protein
Compared structures
- 7OCU · Mannitol-1-phosphate bound to the phosphatase domain of the bifunctional… · 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 D0C7J2
- Elsewhere: RCSB PDB 7OCU · PDBe 7OCU · UniProt D0C7J2
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