Research workbench
Crystal structure of myo-inositol-1(OR 4)-monophosphatase (AQ_1983) from aquifex aeolicus VF5
Analyse Crystal structure of myo-inositol-1(OR 4)-monophosphatase (AQ_1983) from… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2PCR
- Type
- protein
- Length
- 960 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Inositol-1-monophosphatase
- EC
- 3.1.3.25
- UniProt
- O67791
- Pockets
- 12 · best druggability 0.70
Structure
x-ray diffraction · 4 distinct chains · 40% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Inositol-1-monophosphatase (EC 3.1.3.25) | protein | 238 | 41% helix, 29% strand | O67791 |
| B | Inositol-1-monophosphatase (EC 3.1.3.25) | protein | 241 | 39% helix, 28% strand | O67791 |
| C | Inositol-1-monophosphatase (EC 3.1.3.25) | protein | 241 | 41% helix, 29% strand | O67791 |
| D | Inositol-1-monophosphatase (EC 3.1.3.25) | protein | 240 | 40% helix, 28% strand | O67791 |
Pockets
12 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1004 | 0.70 | 0.74 | 81 | empty |
| 2 | 342 | 0.67 | 0.81 | 51 | empty |
| 3 | 337 | 0.65 | 0.80 | 35 | empty |
| 4 | 325 | 0.63 | 0.80 | 33 | empty |
| 5 | 314 | 0.62 | 0.79 | 35 | empty |
Interfaces
4 interfaces between chains.
- A–D · 1521 Ų buried · 17 hydrogen bonds · protein-protein
- B–C · 1432 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 967 Ų buried · 9 hydrogen bonds · protein-protein
- B–D · 923 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 26 modified (engineered).
Compared structures
- 2PCR · Crystal structure of Myo-inositol-1(or 4)-monophosphatase (aq_1983) from Aquifex Aeolicus… · the same entry in another collection · chain D against D, TM-score 1.00
- O67791 · AlphaFold monomer V2.0 prediction for fructose-1,6-BISPHOSPHATASE/INOSITOL-1-monophosphata… · a predicted model of the same protein · chain D against A, TM-score 0.99
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 O67791
- Elsewhere: RCSB PDB 2PCR · PDBe 2PCR · UniProt O67791
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