MolNFT v1 · #109111 · protein
Crystal structure of adaptor protein 2 associated kinase (AAK1) in complex with small molecule inhibitor
4WSQ · AP2-associated protein kinase 1: “Crystal structure of adaptor protein 2 associated kinase (AAK1) in complex with small molecule inhibitor”. X-ray diffraction, 2 ligands (KSA, ZN), 6 pockets (best druggability 0.76). MolNFT v1…
- PDB
- 4WSQ
- Type
- protein
- Length
- 627 residues
- Chains
- 2
- 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
- KSA, ZN
- Pockets
- 6 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | AP2-associated protein kinase 1 (EC 2.7.11.1) | protein | 317 | 38% helix, 19% strand | Q2M2I8 |
| B | AP2-associated protein kinase 1 (EC 2.7.11.1) | protein | 310 | 36% helix, 18% strand | Q2M2I8 |
Ligands and binding sites
- KSA · K-252A · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 6 copies · chains A, B
- EDO · 1,2-ethanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 633 | 0.76 | 0.82 | 61 | ZN, KSA |
| 2 | 363 | 0.68 | 0.81 | 40 | ZN, KSA |
| 3 | 157 | 0.46 | 0.76 | 24 | empty |
| 4 | 61 | 0.39 | 0.80 | 16 | empty |
| 5 | 55 | 0.37 | 0.79 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 700 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 4WSQ · Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in complex with small… · 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 0.98
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 Q2M2I8
- Elsewhere: RCSB PDB 4WSQ · PDBe 4WSQ · UniProt Q2M2I8
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