MolNFT v1 · #109236 · protein
Crystal structure of human PI3K-gamma in complex with pyridinylquinoline inhibitor N-{(1S)-1-[8-chloro-2-(2-methylpyridin- 3-YL)QUINOLIN-3-YL]ETHYL}-9H-purin-6-amine
4WWP · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “Crystal structure of human PI3K-gamma in complex with pyridinylquinoline inhibitor…”. X-ray diffraction, 2 ligands (3VE, SO4), 12 pockets (best druggability 0.81). MolNFT…
- PDB
- 4WWP
- Type
- protein
- Length
- 820 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
- 3VE, SO4
- Pockets
- 12 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 46% 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 | 820 | 46% helix, 18% strand | P48736 |
Ligands and binding sites
- 3VE · N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine · ligand · chains A
- SO4 · Sulfate ion · ion · 3 copies · chains A
- GOL · Glycerol · additive · 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1155 | 0.81 | 0.83 | 80 | SO4, GOL |
| 2 | 288 | 0.68 | 0.83 | 40 | empty |
| 3 | 50 | 0.66 | 0.96 | 19 | empty |
| 4 | 347 | 0.65 | 0.79 | 36 | 3VE |
| 5 | 205 | 0.56 | 0.79 | 33 | empty |
Compared structures
- 4WWP · Crystal structure of human PI3K-gamma in complex with pyridinylquinoline inhibitor… · 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 4WWP · PDBe 4WWP · UniProt P48736
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