Research workbench
Crystal structure of human PI3K-gamma in complex with CH5039699
Analyse Crystal structure of human PI3K-gamma in complex with CH5039699 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3APF
- Type
- protein
- Length
- 840 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.82
- Source
- Homo sapiens
- Molecule
- Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
- EC
- 2.7.1.153
- UniProt
- P48736
- Ligands
- BMW, SO4
- Pockets
- 13 · best druggability 0.83
Structure
x-ray diffraction · resolution 2.82 · 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) | protein | 840 | 44% helix, 17% strand | P48736 |
Ligands and binding sites
- BMW · 3-[7-(1H-benzimidazol-5-yl)-2-(morpholin-4-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenol · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1072 | 0.83 | 0.84 | 86 | empty |
| 2 | 61 | 0.70 | 0.97 | 20 | empty |
| 3 | 407 | 0.66 | 0.79 | 43 | empty |
| 4 | 352 | 0.65 | 0.79 | 37 | SO4, BMW |
| 5 | 230 | 0.56 | 0.79 | 32 | empty |
Compared structures
- 3APF · Crystal structure of human PI3K-gamma in complex with CH5039699 · the same entry in another collection · chain A against A, TM-score 1.00
- P48736 · AlphaFold monomer V2.0 prediction for phosphatidylinositol 4,5-bisphosphate 3-kinase… · 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 P48736
- Elsewhere: RCSB PDB 3APF · PDBe 3APF · UniProt P48736
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