MolNFT v1 · #149194 · protein
Crystal structure of CLK3 in complex with compound 8A
6FT7 · Dual specificity protein kinase CLK3: “Crystal structure of CLK3 in complex with compound 8A”. X-ray diffraction, 2 ligands (E6Q, IOD), 9 pockets (best druggability 0.66). MolNFT v1 #149194 on GenesisL1: 3D structure, binding sites…
- PDB
- 6FT7
- Type
- protein
- Length
- 712 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dual specificity protein kinase CLK3
- EC
- 2.7.12.1
- UniProt
- P49761
- Ligands
- E6Q, IOD
- Pockets
- 9 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Dual specificity protein kinase CLK3 (EC 2.7.12.1) | protein | 356 | 39% helix, 20% strand | P49761 |
Ligands and binding sites
- E6Q · 3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one · ligand · 2 copies · chains A, B
- IOD · Iodide ion · ion · 14 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 12 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 366 | 0.66 | 0.80 | 35 | EDO, E6Q |
| 2 | 341 | 0.65 | 0.79 | 37 | EDO, E6Q |
| 3 | 199 | 0.57 | 0.80 | 26 | IOD |
| 4 | 190 | 0.55 | 0.79 | 27 | IOD |
| 5 | 195 | 0.48 | 0.75 | 16 | IOD, EDO |
Interfaces
1 interface between chains.
- A–B · 781 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 6FT7 · Crystal structure of CLK3 in complex with compound 8a · the same entry in another collection · chain A against A, TM-score 1.00
- P49761 · AlphaFold monomer V2.0 prediction for dual specificity protein kinase CLK3 (P49761) · a predicted model of the same protein · chain B 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 P49761
- Elsewhere: RCSB PDB 6FT7 · PDBe 6FT7 · UniProt P49761
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