MolNFT v1 · #91047 · protein
Crystal structure of human PI3K-gamma in complex with a pyridyl- triazine-sulfonamide inhibitor
4F1S · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “Crystal structure of human PI3K-gamma in complex with a pyridyl- triazine-sulfonamide inhibitor”. X-ray diffraction, 2 ligands (F1S, SO4), 14 pockets (best druggability…
- PDB
- 4F1S
- 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
- F1S, SO4
- Pockets
- 14 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 18% 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 | 45% helix, 18% strand | P48736 |
Ligands and binding sites
- F1S · N-(5-{[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]amino}-2-chloropyridin-3-yl)methanesulfonamide · ligand · chains A
- SO4 · Sulfate ion · ion · 6 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1163 | 0.83 | 0.84 | 91 | SO4 |
| 2 | 102 | 0.74 | 0.96 | 35 | empty |
| 3 | 387 | 0.69 | 0.81 | 44 | empty |
| 4 | 320 | 0.62 | 0.78 | 31 | F1S |
| 5 | 144 | 0.59 | 0.84 | 31 | empty |
Compared structures
- 4F1S · Crystal structure of human PI3K-gamma in complex with a pyridyl-triazine-sulfonamide… · 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 4F1S · PDBe 4F1S · UniProt P48736
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