Research workbench
Co-crystal structure of ACK1 with inhibitor
Analyse Co-crystal structure of ACK1 with inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4EWH
- Type
- protein
- Length
- 549 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Activated CDC42 kinase 1
- EC
- 2.7.10.2, 2.7.11.1
- UniProt
- Q07912
- Ligands
- T77
- Pockets
- 5 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Activated CDC42 kinase 1 (EC 2.7.10.2, 2.7.11.1) | protein | 274 | 38% helix, 22% strand | Q07912 |
| A | Activated CDC42 kinase 1 (EC 2.7.10.2, 2.7.11.1) | protein | 275 | 38% helix, 21% strand | Q07912 |
Ligands and binding sites
- T77 · 6-{4-[2-(dimethylamino)ethoxy]phenyl}-N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine · ligand · 2 copies · chains B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 327 | 0.63 | 0.79 | 41 | T77 |
| 2 | 294 | 0.61 | 0.79 | 43 | T77 |
| 3 | 261 | 0.55 | 0.77 | 42 | empty |
| 4 | 237 | 0.53 | 0.77 | 26 | empty |
| 5 | 94 | 0.41 | 0.78 | 18 | empty |
Interfaces
1 interface between chains.
- B–A · 829 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
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 Q07912
- Elsewhere: RCSB PDB 4EWH · PDBe 4EWH · UniProt Q07912
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