MolNFT v1 · #149870 · protein
Focal adhesion kinase catalytic domain in complex with irreversible inhibitor
6GCW · Focal adhesion kinase 1: “Focal adhesion kinase catalytic domain in complex with irreversible inhibitor”. X-ray diffraction, 2 ligands (EUQ, SO4), 3 pockets (best druggability 0.76). MolNFT v1 #149870 on GenesisL1: 3D structure…
- PDB
- 6GCW
- 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
- Q00944
- Ligands
- EUQ, SO4
- Pockets
- 3 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Focal adhesion kinase 1 (EC 2.7.10.2) | protein | 254 | 43% helix, 19% strand | Q00944 |
| B | Focal adhesion kinase 1 (EC 2.7.10.2) | protein | 259 | 43% helix, 18% strand | Q00944 |
Ligands and binding sites
- EUQ · 2-[[5-chloranyl-2-[[4-[[[1-[2-(propanoylamino)ethyl]-1, 2,3-triazol-4-yl]methylamino]methyl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · chains A
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 | 960 | 0.76 | 0.79 | 83 | EUQ |
| 2 | 191 | 0.61 | 0.83 | 27 | EUQ |
| 3 | 135 | 0.37 | 0.72 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 759 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 6GCW · Focal Adhesion Kinase catalytic domain in complex with irreversible inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- Q00944 · AlphaFold monomer V2.0 prediction for focal adhesion kinase 1 (Q00944) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 6GCW · PDBe 6GCW · UniProt Q00944
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