Research workbench
Fragment-based discovery of focal adhesion kinase inhibitors
Analyse Fragment-based discovery of focal adhesion kinase inhibitors in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4K8A
- Type
- protein
- Length
- 509 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Focal adhesion kinase 1
- EC
- 2.7.10.2
- UniProt
- Q05397
- Ligands
- K8A
- Pockets
- 4 · best druggability 0.68
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Focal adhesion kinase 1 (EC 2.7.10.2) | protein | 251 | 41% helix, 18% strand | Q05397 |
| B | Focal adhesion kinase 1 (EC 2.7.10.2) | protein | 258 | 41% helix, 18% strand | Q05397 |
Ligands and binding sites
- K8A · 3-bromo-5-(2H-tetrazol-5-yl)pyridine · ligand · 2 copies · chains A, B
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 | 299 | 0.68 | 0.83 | 39 | K8A |
| 2 | 255 | 0.66 | 0.83 | 32 | K8A |
| 3 | 181 | 0.46 | 0.75 | 28 | empty |
| 4 | 54 | 0.30 | 0.76 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 644 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
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 Q05397
- Elsewhere: RCSB PDB 4K8A · PDBe 4K8A · UniProt Q05397
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