MolNFT v1 · #90185 · protein
Structure of focal adhesion kinase catalytic domain in complex with novel allosteric inhibitor
4EBW · Focal adhesion kinase 1: “Structure of focal adhesion kinase catalytic domain in complex with novel allosteric inhibitor”. X-ray diffraction, 1 ligand (0PF), 1 pocket (best druggability 0.78). MolNFT v1 #90185 on GenesisL1: 3D…
- PDB
- 4EBW
- Type
- protein
- Length
- 259 residues
- Chains
- 1
- 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
- 0PF
- Pockets
- 1 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Focal adhesion kinase 1 (EC 2.7.10.2) | protein | 259 | 42% helix, 19% strand | Q05397 |
Ligands and binding sites
- 0PF · 1-ethyl-8-(4-ethylphenyl)-5-methyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide · ligand · 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 | 555 | 0.78 | 0.84 | 56 | 0PF |
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 4EBW · Structure of Focal Adhesion Kinase catalytic domain in complex with novel allosteric… · the same entry in another collection · chain A against A, TM-score 1.00
- Q05397 · AlphaFold monomer V2.0 prediction for focal adhesion kinase 1 (Q05397) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 4EBW · PDBe 4EBW · UniProt Q05397
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