MolNFT v1 · #88760 · protein
Focal adhesion kinase catalytic domain
4D4S · Focal adhesion kinase 1: “Focal adhesion kinase catalytic domain”. X-ray diffraction, 2 ligands (BI9, SO4), 4 pockets (best druggability 0.74). MolNFT v1 #88760 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4D4S
- Type
- protein
- Length
- 515 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
- Q00944
- Ligands
- BI9, SO4
- Pockets
- 4 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Focal adhesion kinase 1 (EC 2.7.10.2) | protein | 255 | 44% helix, 17% strand | Q00944 |
| B | Focal adhesion kinase 1 (EC 2.7.10.2) | protein | 260 | 44% helix, 18% strand | Q00944 |
Ligands and binding sites
- BI9 · 2-({5-chloro-2-[(2-methoxy-4-morpholin-4-ylphenyl) amino]pyrimidin-4-yl}amino)-N-methylbenzamide · ligand · chains B
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · 2 copies · chains A
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 | 1149 | 0.74 | 0.77 | 96 | empty |
| 2 | 265 | 0.62 | 0.80 | 37 | BI9 |
| 3 | 84 | 0.37 | 0.76 | 15 | empty |
| 4 | 73 | 0.31 | 0.73 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 545 Ų buried · 7 hydrogen bonds · protein-protein
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 Q00944
- Elsewhere: RCSB PDB 4D4S · PDBe 4D4S · UniProt Q00944
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