MolNFT v1 · #152033 · protein
Crystal structure of CLK1 in complex with furanopyrimidin VN412
6I5H · Dual specificity protein kinase CLK1: “Crystal structure of CLK1 in complex with furanopyrimidin VN412”. X-ray diffraction, 1 ligand (H3N), 1 pocket (best druggability 0.69). MolNFT v1 #152033 on GenesisL1: 3D structure, binding…
- PDB
- 6I5H
- Type
- protein
- Length
- 325 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dual specificity protein kinase CLK1
- EC
- 2.7.12.1
- UniProt
- P49759
- Ligands
- H3N
- Pockets
- 1 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dual specificity protein kinase CLK1 (EC 2.7.12.1) | protein | 325 | 41% helix, 18% strand | P49759 |
Ligands and binding sites
- H3N · 5-(1-methylpyrazol-4-yl)-3-(3-phenoxyphenyl)furo[3,2-b]pyridine · ligand · chains A
- EDO · 1,2-ethanediol · additive · 5 copies · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 367 | 0.69 | 0.82 | 48 | EDO, H3N |
Compared structures
- 6I5H · Crystal structure of CLK1 in complex with furanopyrimidin VN412 · the same entry in another collection · chain A against A, TM-score 1.00
- P49759 · AlphaFold monomer V2.0 prediction for dual specificity protein kinase CLK1 (P49759) · 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 P49759
- Elsewhere: RCSB PDB 6I5H · PDBe 6I5H · UniProt P49759
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