Research workbench
Human choline kinase A1 in complex with compound 1-[[4-[2-[4-[[4- (DIMETHYLAMINO)PYRIDIN-1- YL]METHYL]PHENOXY]ETHOXY]PHENYL]METHYL]-N, N- dimethyl-pyridin-4-amine (compound 10A)
Analyse Human choline kinase A1 in complex with compound 1-[[4-[2-[4-[[4… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5FTG
- Type
- protein
- Length
- 353 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Choline kinase alpha
- EC
- 2.7.1.32, 2.7.1.82
- UniProt
- P35790
- Ligands
- NBR
- Pockets
- 4 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 53% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Choline kinase alpha (EC 2.7.1.32, 2.7.1.82) | protein | 353 | 53% helix, 14% strand | P35790 |
Ligands and binding sites
- NBR · 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethyl-pyridin-4-amine · ligand · chains A
- EDO · 1,2-ethanediol · additive · 10 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 573 | 0.65 | 0.76 | 56 | NBR, EDO |
| 2 | 109 | 0.57 | 0.85 | 22 | empty |
| 3 | 75 | 0.39 | 0.78 | 17 | EDO |
| 4 | 62 | 0.33 | 0.77 | 13 | EDO |
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 P35790
- Elsewhere: RCSB PDB 5FTG · PDBe 5FTG · UniProt P35790
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