MolNFT v1 · #182257 · protein
Crystal structure of human PI3KA (P110A subunit) with MMV085400 bound to the active site determined at 2.9 ångströms resolution
7MLK · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “Crystal structure of human PI3KA (P110A subunit) with MMV085400 bound to the active site determined at 2.9…”. X-ray diffraction, 1 ligand (ZHY), 10 pockets (best…
- PDB
- 7MLK
- Type
- protein
- Length
- 888 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
- 2.7.1.137, 2.7.1.153, 2.7.11.1
- UniProt
- P42336
- Ligands
- ZHY
- Pockets
- 10 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (EC 2.7.1.137, 2.7.1.153, 2.7.11.1) | protein | 888 | 43% helix, 17% strand | P42336 |
Ligands and binding sites
- ZHY · 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1187 | 0.85 | 0.86 | 104 | empty |
| 2 | 1073 | 0.78 | 0.79 | 97 | empty |
| 3 | 251 | 0.63 | 0.81 | 33 | ZHY |
| 4 | 70 | 0.61 | 0.90 | 23 | empty |
| 5 | 240 | 0.56 | 0.78 | 31 | empty |
Compared structures
- 7MLK · Crystal structure of human PI3Ka (p110a subunit) with MMV085400 bound to the active site… · 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 7MLK · PDBe 7MLK · UniProt P42336
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