Research workbench
Crystal structure of PI3KGAMMA with a dihydropurinone inhibitor (compound 18)
Analyse Crystal structure of PI3KGAMMA with a dihydropurinone inhibitor (compound 18) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7Z61
- Type
- protein
- Length
- 834 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
- EC
- 2.7.1.153, 2.7.11.1
- UniProt
- P48736
- Ligands
- IGJ
- Pockets
- 10 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (EC 2.7.1.153, 2.7.11.1) | protein | 834 | 44% helix, 17% strand | P48736 |
Ligands and binding sites
- IGJ · 9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 984 | 0.83 | 0.84 | 92 | empty |
| 2 | 568 | 0.71 | 0.79 | 49 | IGJ |
| 3 | 290 | 0.63 | 0.80 | 31 | empty |
| 4 | 202 | 0.52 | 0.77 | 37 | empty |
| 5 | 165 | 0.46 | 0.76 | 26 | empty |
Compared structures
- 7Z61 · Crystal structure of PI3Kgamma with a dihydropuri inhibitor (compound 18) · 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 P48736
- Elsewhere: RCSB PDB 7Z61 · PDBe 7Z61 · UniProt P48736
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