MolNFT v1 · #135084 · protein
Selectivity switch between fak and PYK2: macrocyclization of fak inhibitors improves PYK2 potency
5TO8 · Protein-tyrosine kinase 2-beta: “Selectivity switch between fak and PYK2: macrocyclization of fak inhibitors improves PYK2 potency”. X-ray diffraction, 1 ligand (7FM), 2 pockets (best druggability 0.66). MolNFT v1 #135084 on…
- PDB
- 5TO8
- Type
- protein
- Length
- 250 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein-tyrosine kinase 2-beta
- EC
- 2.7.10.2
- UniProt
- Q14289
- Ligands
- 7FM
- Pockets
- 2 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protein-tyrosine kinase 2-beta (EC 2.7.10.2) | protein | 250 | 43% helix, 20% strand | Q14289 |
Ligands and binding sites
- 7FM · 25-(methylsulfonyl)-8-(trifluoromethyl)-5,17,18,21,22, 23,24,25-octahydro-12H-7,11-(azeno)-16,13-(metheno) pyrido[3,2-i]pyrrolo[1,2-Q][1,3,7,11, 17]pentaazacyclohenicosin-20(6H)-one · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 306 | 0.66 | 0.81 | 37 | 7FM |
| 2 | 75 | 0.39 | 0.78 | 14 | empty |
Compared structures
- Q14289 · AlphaFold monomer V2.0 prediction for protein-tyrosine kinase 2-beta (Q14289) · 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 Q14289
- Elsewhere: RCSB PDB 5TO8 · PDBe 5TO8 · UniProt Q14289
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