Research workbench
Crystal structure of human PI3KA (P110A subunit) with MMV085400 bound to the active site determined at 2.9 ångströms resolution
Analyse Crystal structure of human PI3KA (P110A subunit) with MMV085400 bound to the… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- 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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