Research workbench
Focal adhesion kinase catalytic domain in complex with PYRROLO[2,3- D]THIAZOLE
Analyse Focal adhesion kinase catalytic domain in complex with PYRROLO[2,3- D]THIAZOLE in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3PXK
- Type
- protein
- Length
- 514 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- PTK2 protein
- EC
- 2.7.10.2
- UniProt
- Q8IYN9
- Ligands
- PXK, SO4
- Pockets
- 3 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | PTK2 protein (EC 2.7.10.2) | protein | 256 | 43% helix, 18% strand | Q8IYN9 |
| B | PTK2 protein (EC 2.7.10.2) | protein | 258 | 44% helix, 18% strand | Q8IYN9 |
Ligands and binding sites
- PXK · 6-(4,4-dimethylpent-2-ynyl)-4~{H}-pyrrolo[2,3-d][1,3]thiazole · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 145 | 0.63 | 0.86 | 27 | PXK |
| 2 | 238 | 0.61 | 0.81 | 33 | PXK |
| 3 | 264 | 0.51 | 0.74 | 33 | empty |
Interfaces
1 interface between chains.
- A–B · 335 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 3PXK · FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH Pyrrolo[2,3-d]thiazole · the same entry in another collection · chain A against A, TM-score 1.00
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 Q8IYN9
- Elsewhere: RCSB PDB 3PXK · PDBe 3PXK · UniProt Q8IYN9
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.