Research workbench
Design and synthesis of a novel pyrrolidinyl pyrido pyrimidinone derivative as a potent inhibitor of PI3KA and mtor
Analyse Design and synthesis of a novel pyrrolidinyl pyrido pyrimidinone derivative as… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4FA6
- Type
- protein
- Length
- 842 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
- 0TA
- Pockets
- 12 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 45% 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, 2.7.11.1) | protein | 842 | 45% helix, 17% strand | P48736 |
Ligands and binding sites
- 0TA · 2-amino-8-cyclopentyl-4-methyl-6-(1H-pyrazol-4-yl)pyrido[2,3-d]pyrimidin-7(8H)-one · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1135 | 0.82 | 0.83 | 83 | empty |
| 2 | 60 | 0.71 | 0.98 | 23 | empty |
| 3 | 493 | 0.70 | 0.80 | 41 | 0TA |
| 4 | 327 | 0.66 | 0.81 | 30 | empty |
| 5 | 139 | 0.57 | 0.83 | 26 | empty |
Compared structures
- 4FA6 · Design and Synthesis of a Novel Pyrrolidinyl Pyrido Pyrimidi Derivative as a Potent… · 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 4FA6 · PDBe 4FA6 · UniProt P48736
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