MolNFT v1 · #79348 · protein
Crystal structure of inositol monophosphatase - II from staphylococcus aureus MSSA476
3T0J · Inositol monophosphatase family protein: “Crystal structure of inositol monophosphatase - II from staphylococcus aureus MSSA476”. X-ray diffraction, 1 ligand (PO4), 15 pockets (best druggability 0.73). MolNFT v1 #79348 on GenesisL1…
- PDB
- 3T0J
- Type
- protein
- Length
- 1,048 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Inositol monophosphatase family protein
- UniProt
- Q6GAA7
- Ligands
- PO4
- Pockets
- 15 · best druggability 0.73
Structure
x-ray diffraction · 4 distinct chains · 43% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Inositol monophosphatase family protein | protein | 266 | 44% helix, 24% strand | Q6GAA7 |
| B | Inositol monophosphatase family protein | protein | 260 | 42% helix, 25% strand | Q6GAA7 |
| C | Inositol monophosphatase family protein | protein | 265 | 44% helix, 24% strand | Q6GAA7 |
| D | Inositol monophosphatase family protein | protein | 257 | 41% helix, 24% strand | Q6GAA7 |
Ligands and binding sites
- PO4 · Phosphate ion · ion · 4 copies · chains A, B, C, D
- PG4 · Tetraethylene glycol · additive · 6 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 472 | 0.73 | 0.82 | 40 | PG4 |
| 2 | 520 | 0.72 | 0.81 | 39 | PG4 |
| 3 | 300 | 0.60 | 0.78 | 29 | PO4 |
| 4 | 256 | 0.60 | 0.80 | 32 | PO4, PG4 |
| 5 | 246 | 0.59 | 0.79 | 30 | empty |
Interfaces
4 interfaces between chains.
- C–D · 1329 Ų buried · 29 hydrogen bonds · protein-protein
- A–B · 1316 Ų buried · 29 hydrogen bonds · protein-protein
- B–C · 1082 Ų buried · 14 hydrogen bonds · protein-protein
- A–D · 489 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 3T0J · Crystal structure of inositol monophosphatase - II from Staphylococcus aureus MSSA476 · 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 Q6GAA7
- Elsewhere: RCSB PDB 3T0J · PDBe 3T0J · UniProt Q6GAA7
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