Research workbench
Crystal structure of the catalytic and cam-binding domains of inositol 1,4,5-trisphosphate 3-kinase B
Analyse Crystal structure of the catalytic and cam-binding domains of inositol… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2AQX
- Type
- protein
- Length
- 576 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Predicted: inositol 1,4,5-trisphosphate 3-kinase B
- EC
- 2.7.1.127
- UniProt
- P42335
- Ligands
- ATP, MG
- Pockets
- 3 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Predicted: inositol 1,4,5-trisphosphate 3-kinase B (EC 2.7.1.127) | protein | 289 | 34% helix, 23% strand | P42335 |
| B | Predicted: inositol 1,4,5-trisphosphate 3-kinase B (EC 2.7.1.127) | protein | 287 | 36% helix, 24% strand | P42335 |
Ligands and binding sites
- ATP · Adenosine-5'-triphosphate · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 415 | 0.70 | 0.81 | 54 | MG, ATP |
| 2 | 270 | 0.67 | 0.83 | 42 | MG, ATP |
| 3 | 63 | 0.38 | 0.80 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 1516 Ų buried · 26 hydrogen bonds · protein-protein
Compared structures
- 2AQX · Crystal Structure of the Catalytic and CaM-Binding domains of Inositol… · the same entry in another collection · chain A against A, TM-score 1.00
- P42335 · AlphaFold monomer V2.0 prediction for inositol-trisphosphate 3-kinase B (P42335) · a predicted model of the same protein · chain A 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 P42335
- Elsewhere: RCSB PDB 2AQX · PDBe 2AQX · UniProt P42335
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