Research workbench
Crystal structure of PI3K-gamma in complex with pyrrolo-pyridine inhibitor 63
Analyse Crystal structure of PI3K-gamma in complex with pyrrolo-pyridine inhibitor 63 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4FJZ
- Type
- protein
- Length
- 822 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
- 4FJ, SO4
- Pockets
- 12 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 43% 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 | 822 | 43% helix, 17% strand | P48736 |
Ligands and binding sites
- 4FJ · 1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6'-(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,3'-pyrrolo[3,2-b]pyridine] · ligand · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1052 | 0.84 | 0.85 | 83 | SO4 |
| 2 | 303 | 0.68 | 0.83 | 33 | empty |
| 3 | 341 | 0.66 | 0.80 | 32 | 4FJ |
| 4 | 52 | 0.65 | 0.96 | 22 | empty |
| 5 | 183 | 0.55 | 0.80 | 27 | empty |
Compared structures
- 4FJZ · Crystal structure of PI3K-gamma in complex with pyrrolo-pyridine inhibitor 63 · 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 4FJZ · PDBe 4FJZ · UniProt P48736
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