MolNFT v1 · #99127 · protein
Crystal structure of hck in complex with the fluorescent compound SKF86002
4LUD · Tyrosine-protein kinase hck: “Crystal structure of hck in complex with the fluorescent compound SKF86002”. X-ray diffraction, 3 ligands (SK8, CA, CL), 13 pockets (best druggability 0.77). MolNFT v1 #99127 on GenesisL1: 3D structure…
- PDB
- 4LUD
- Type
- protein
- Length
- 832 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein kinase hck
- EC
- 2.7.10.2
- UniProt
- P08631
- Ligands
- SK8, CA, CL
- Pockets
- 13 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 29% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase hck (EC 2.7.10.2) | protein | 422 | 28% helix, 25% strand | P08631 |
| B | Tyrosine-protein kinase hck (EC 2.7.10.2) | protein | 410 | 30% helix, 24% strand | P08631 |
Ligands and binding sites
- SK8 · 6-(4-fluorophenyl)-5-(pyridin-4-yl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole · ligand · 2 copies · chains A, B
- CA · Calcium ion · metal · 3 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
- GOL · Glycerol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1015 | 0.77 | 0.79 | 118 | GOL |
| 2 | 958 | 0.76 | 0.79 | 83 | empty |
| 3 | 585 | 0.75 | 0.82 | 75 | SK8 |
| 4 | 458 | 0.73 | 0.82 | 53 | SK8, CA, GOL |
| 5 | 187 | 0.54 | 0.79 | 29 | empty |
Interfaces
1 interface between chains.
- A–B · 937 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 4LUD · Crystal Structure of HCK in complex with the fluorescent compound SKF86002 · the same entry in another collection · chain A against A, TM-score 1.00
- P08631 · AlphaFold monomer V2.0 prediction for tyrosine-protein kinase hck (P08631) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 P08631
- Elsewhere: RCSB PDB 4LUD · PDBe 4LUD · UniProt P08631
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