MolNFT v1 · #158970 · protein
PQR530 [(S)-4-(difluoromethyl)-5-(4-(3-methylmorpholino)-6-morpholino- 1,3,5-triazin-2-YL)PYRIDIN-2-amine] bound to the PI3KA catalytic subunit P110ALPHA
6OAC · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “PQR530 [(S)-4-(difluoromethyl)-5-(4-(3-methylmorpholino)-6-morpholino- 1,3,5-triazin-2-YL)PYRIDIN-2-amine]…”. X-ray diffraction, 1 ligand (M1J), 14 pockets (best…
- PDB
- 6OAC
- Type
- protein
- Length
- 847 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- EC
- 2.7.1.153, 2.7.11.1
- UniProt
- P42336
- Ligands
- M1J
- Pockets
- 14 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (EC 2.7.1.153, 2.7.11.1) | protein | 847 | 44% helix, 18% strand | P42336 |
Ligands and binding sites
- M1J · 4-(difluoromethyl)-5-{4-[(3S)-3-methylmorpholin-4-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}pyridin-2-amine · ligand · 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, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 983 | 0.84 | 0.84 | 110 | empty |
| 2 | 64 | 0.70 | 0.95 | 14 | empty |
| 3 | 92 | 0.70 | 0.93 | 24 | empty |
| 4 | 56 | 0.68 | 0.96 | 21 | empty |
| 5 | 178 | 0.67 | 0.87 | 33 | empty |
Compared structures
- 6OAC · PQR530 [(S)-4-(Difluoromethyl)-5-(4-(3-methylmorpholino)-6-morpholino-1,3,5-triazin-2-yl)p… · the same entry in another collection · chain A against A, TM-score 1.00
- P42336 · 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 0.99
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 P42336
- Elsewhere: RCSB PDB 6OAC · PDBe 6OAC · UniProt P42336
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