MolNFT v1 · #85816 · protein
Complexes of PI3KGAMMA with isoform selective inhibitors.
4ANU · Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic…: “Complexes of PI3KGAMMA with isoform selective inhibitors.”. X-ray diffraction, 2 ligands (EM7, SO4), 13 pockets (best druggability 0.81). MolNFT v1 #85816 on GenesisL1: 3D…
- PDB
- 4ANU
- Type
- protein
- Length
- 833 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
- 2.7.1.137, 2.7.1.153, 2.7.11.1
- UniProt
- P48736
- Ligands
- EM7, SO4
- Pockets
- 13 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (EC 2.7.1.137, 2.7.1.153, 2.7.11.1) | protein | 833 | 41% helix, 16% strand | P48736 |
Ligands and binding sites
- EM7 · 3-amino-N-methyl-6-[3-(1H-tetrazol-5-yl)phenyl]pyrazine-2-carboxamide · ligand · chains A
- SO4 · Sulfate ion · ion · 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, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1128 | 0.81 | 0.82 | 84 | empty |
| 2 | 69 | 0.72 | 0.97 | 25 | empty |
| 3 | 441 | 0.68 | 0.79 | 42 | EM7 |
| 4 | 422 | 0.66 | 0.79 | 44 | empty |
| 5 | 195 | 0.59 | 0.81 | 26 | empty |
Compared structures
- 4ANU · Complexes of PI3Kgamma with isoform selective inhibitors. · 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 4ANU · PDBe 4ANU · UniProt P48736
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