MolNFT v1 · #97322 · protein
Focal adhesion kinase catalytic domain in complex with 3-methyl-1,4- dihydro-PYRAZOLO[4,5-C]PYRAZOLE
4KAB · Focal adhesion kinase 1: “Focal adhesion kinase catalytic domain in complex with 3-methyl-1,4- dihydro-PYRAZOLO[4,5-C]PYRAZOLE”. X-ray diffraction, 1 ligand (4KA), 4 pockets (best druggability 0.73). MolNFT v1 #97322 on GenesisL1…
- PDB
- 4KAB
- Type
- protein
- Length
- 513 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
- 4KA
- Pockets
- 4 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Focal adhesion kinase 1 (EC 2.7.10.2) | protein | 255 | 43% 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
- 4KA · 3-methyl-1,5-dihydropyrazolo[4,3-c]pyrazole · 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 | 269 | 0.73 | 0.87 | 36 | 4KA |
| 2 | 244 | 0.63 | 0.82 | 34 | 4KA |
| 3 | 184 | 0.46 | 0.75 | 30 | empty |
| 4 | 58 | 0.26 | 0.72 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 588 Ų buried · 12 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 4KAB · PDBe 4KAB · UniProt Q05397
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