MolNFT v1 · #143259 · protein
PI3K-gamma K802T in complex with cpd 8 10-((1-(tert-BUTYL)PIPERIDIN-4- YL)SULFINYL)-2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6- DIHYDROBENZO[F]IMIDAZO[1,2-D][1,4]OXAZEPINE
6AUD · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “PI3K-gamma K802T in complex with cpd 8 10-((1-(tert-BUTYL)PIPERIDIN-4…”. X-ray diffraction, 1 ligand (BWY), 15 pockets (best druggability 0.81). MolNFT v1 #143259 on…
- PDB
- 6AUD
- Type
- protein
- Length
- 840 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
- BWY
- Pockets
- 15 · best druggability 0.81
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 | 840 | 45% helix, 18% strand | P48736 |
Ligands and binding sites
- BWY · 10-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1186 | 0.81 | 0.82 | 74 | empty |
| 2 | 500 | 0.69 | 0.79 | 49 | BWY |
| 3 | 59 | 0.68 | 0.96 | 20 | empty |
| 4 | 391 | 0.68 | 0.81 | 41 | empty |
| 5 | 201 | 0.62 | 0.83 | 26 | empty |
Compared structures
- 6AUD · PI3K-gamma K802T in complex with Cpd 8 10-((1-(tert-butyl)piperidin-4-yl)sulfinyl)-2-(1-is… · 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 6AUD · PDBe 6AUD · UniProt P48736
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