MolNFT v1 · #69797 · protein
Discovery of (thienopyrimidin-2-YL)AMINOPYRIMIDINES as potent, selective, and orally available pan-PI3-kinase and dual pan-PI3- KINASE/MTOR inhibitors for the treatment of cancer
3L16 · Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic…: “Discovery of (thienopyrimidin-2-YL)AMINOPYRIMIDINES as potent, selective, and orally available pan-PI3-kinase…”. X-ray diffraction, 1 ligand (JZX), 13 pockets (best…
- PDB
- 3L16
- Type
- protein
- Length
- 841 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
- UniProt
- P48736
- Ligands
- JZX
- Pockets
- 13 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (EC 2.7.1.153) | protein | 841 | 43% helix, 16% strand | P48736 |
Ligands and binding sites
- JZX · 5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyridin-2-amine · ligand · 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 | 1115 | 0.82 | 0.83 | 74 | empty |
| 2 | 489 | 0.67 | 0.78 | 65 | empty |
| 3 | 365 | 0.66 | 0.79 | 35 | JZX |
| 4 | 122 | 0.52 | 0.81 | 23 | empty |
| 5 | 205 | 0.52 | 0.77 | 32 | empty |
Compared structures
- 3L16 · Discovery of (thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally… · 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 3L16 · PDBe 3L16 · UniProt P48736
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