MolNFT v1 · #182891 · protein
Crystal structure of PI5P4KIIALPHA complex with volasertib
7N7N · Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha: “Crystal structure of PI5P4KIIALPHA complex with volasertib”. X-ray diffraction, 2 ligands (IBI, SO4), 2 pockets (best druggability 0.66). MolNFT v1 #182891 on GenesisL1: 3D…
- PDB
- 7N7N
- Type
- protein
- Length
- 303 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha
- EC
- 2.7.1.149
- UniProt
- P48426
- Ligands
- IBI, SO4
- Pockets
- 2 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 34% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (EC 2.7.1.149) | protein | 303 | 34% helix, 22% strand | P48426 |
Ligands and binding sites
- IBI · N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide · ligand · chains A
- SO4 · Sulfate ion · ion · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 403 | 0.66 | 0.79 | 42 | IBI |
| 2 | 71 | 0.32 | 0.75 | 21 | empty |
Compared structures
- 7N7N · Crystal Structure of PI5P4KIIAlpha complex with Volasertib · the same entry in another collection · chain A against A, TM-score 1.00
- P48426 · AlphaFold monomer V2.0 prediction for phosphatidylinositol 5-phosphate 4-kinase type-2… · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P48426
- Elsewhere: RCSB PDB 7N7N · PDBe 7N7N · UniProt P48426
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