MolNFT v1 · #180098 · protein
Structure of ACK1 kinase in complex with a selective inhibitor
7KP6 · Activated CDC42 kinase 1: “Structure of ACK1 kinase in complex with a selective inhibitor”. X-ray diffraction, 2 ligands (WTP, CL), 5 pockets (best druggability 0.61). MolNFT v1 #180098 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7KP6
- Type
- protein
- Length
- 533 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
- WTP, CL
- Pockets
- 5 · best druggability 0.61
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Activated CDC42 kinase 1 (EC 2.7.10.2, 2.7.11.1) | protein | 268 | 39% helix, 21% strand | Q07912 |
| B | Activated CDC42 kinase 1 (EC 2.7.10.2, 2.7.11.1) | protein | 265 | 41% helix, 22% strand | Q07912 |
Ligands and binding sites
- WTP · 5-chloro-N~2~-[4-(4-methylpiperazin-1-yl)phenyl]-N~4~-{[(2R)-oxolan-2-yl]methyl}pyrimidine-2,4-diamine · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 209 | 0.61 | 0.82 | 33 | WTP |
| 2 | 257 | 0.59 | 0.79 | 39 | WTP |
| 3 | 136 | 0.44 | 0.76 | 28 | empty |
| 4 | 94 | 0.36 | 0.75 | 22 | empty |
| 5 | 82 | 0.33 | 0.74 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 689 Ų buried · 5 hydrogen bonds · protein-protein
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 7KP6 · PDBe 7KP6 · UniProt Q07912
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