MolNFT v1 · #134547 · protein
PI3KDELTA in complex with the inhibitor gs-643624
5T7F · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “PI3KDELTA in complex with the inhibitor gs-643624”. X-ray diffraction, 1 ligand (76C), 18 pockets (best druggability 0.83). MolNFT v1 #134547 on GenesisL1: 3D structure…
- PDB
- 5T7F
- Type
- protein
- Length
- 1,635 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
- EC
- 2.7.1.153
- UniProt
- O35904
- Ligands
- 76C
- Pockets
- 18 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (EC 2.7.1.153) | protein | 819 | 47% helix, 17% strand | O35904 |
| B | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (EC 2.7.1.153) | protein | 816 | 45% helix, 16% strand | O35904 |
Ligands and binding sites
- 76C · 2,4-bis(azanyl)-6-[[(1~{S})-1-[5-chloranyl-3-(5-fluoranyl-4-methyl-pyridin-3-yl)-4-oxidanylidene-quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1084 | 0.83 | 0.84 | 79 | empty |
| 2 | 1157 | 0.81 | 0.83 | 87 | empty |
| 3 | 1112 | 0.73 | 0.76 | 97 | empty |
| 4 | 66 | 0.72 | 0.97 | 25 | empty |
| 5 | 792 | 0.72 | 0.77 | 96 | empty |
Compared structures
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 O35904
- Elsewhere: RCSB PDB 5T7F · PDBe 5T7F · UniProt O35904
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