MolNFT v1 · #134740 · protein
Crystal structure of adaptor protein 2 associated kinase (AAK1) in complex with bibf 1120
5TE0 · AP2-associated protein kinase 1: “Crystal structure of adaptor protein 2 associated kinase (AAK1) in complex with bibf 1120”. X-ray diffraction, 1 ligand (XIN), 3 pockets (best druggability 0.64). MolNFT v1 #134740 on GenesisL1: 3D…
- PDB
- 5TE0
- Type
- protein
- Length
- 316 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- AP2-associated protein kinase 1
- EC
- 2.7.11.1
- UniProt
- Q2M2I8
- Ligands
- XIN
- Pockets
- 3 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | AP2-associated protein kinase 1 (EC 2.7.11.1) | protein | 316 | 39% helix, 21% strand | Q2M2I8 |
Ligands and binding sites
- XIN · Methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl) acetyl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-dihydro-1H-indole-6-carboxylate · ligand · chains A
- GOL · Glycerol · additive · 8 copies · chains A
- PEG · Di(hydroxyethyl)ether · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 424 | 0.64 | 0.78 | 42 | XIN |
| 2 | 78 | 0.40 | 0.79 | 14 | empty |
| 3 | 63 | 0.38 | 0.79 | 20 | GOL |
Compared structures
- 5TE0 · Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in complex with BIBF 1120 · the same entry in another collection · chain A against A, TM-score 1.00
- Q2M2I8 · AlphaFold monomer V2.0 prediction for AP2-associated protein kinase 1 (Q2M2I8) · 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 Q2M2I8
- Elsewhere: RCSB PDB 5TE0 · PDBe 5TE0 · UniProt Q2M2I8
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