MolNFT v1 · #93160 · protein
Focal adhesion kinase catalytic domain in complex with (2-fluoro- phenyl)-(1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-yl)-amine
4GU9 · Focal adhesion kinase 1: “Focal adhesion kinase catalytic domain in complex with (2-fluoro…”. X-ray diffraction, 1 ligand (4GU), 3 pockets (best druggability 0.72). MolNFT v1 #93160 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4GU9
- Type
- protein
- Length
- 507 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
- 4GU
- Pockets
- 3 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Focal adhesion kinase 1 (EC 2.7.10.2) | protein | 252 | 44% helix, 18% strand | Q05397 |
| B | Focal adhesion kinase 1 (EC 2.7.10.2) | protein | 255 | 43% helix, 19% strand | Q05397 |
Ligands and binding sites
- 4GU · N-(2-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine · ligand · 2 copies · chains A, 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 319 | 0.72 | 0.85 | 35 | 4GU |
| 2 | 289 | 0.61 | 0.79 | 33 | 4GU |
| 3 | 158 | 0.43 | 0.75 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 644 Ų buried · 13 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 4GU9 · PDBe 4GU9 · UniProt Q05397
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