MolNFT v1 · #171095 · protein
Focal adhesion kinase catalytic domain in complex with N-methyl-N-(3- {[2-(2-oxo-2,3-dihydro-1H-indol-5-ylamino)-pyrimidin-4-ylamino]- methyl}-pyridin-2-yl)-methanesulfonamide
6YT6 · Focal adhesion kinase 1: “Focal adhesion kinase catalytic domain in complex with N-methyl-N-(3…”. X-ray diffraction, 2 ligands (PKE, SO4), 3 pockets (best druggability 0.66). MolNFT v1 #171095 on GenesisL1: 3D structure, binding…
- PDB
- 6YT6
- Type
- protein
- Length
- 514 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
- PKE, SO4
- Pockets
- 3 · best druggability 0.66
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 | 256 | 44% helix, 18% strand | Q05397 |
| B | Focal adhesion kinase 1 (EC 2.7.10.2) | protein | 258 | 43% helix, 17% strand | Q05397 |
Ligands and binding sites
- PKE · ~{N}-methyl-~{N}-[3-[[[2-[(2-oxidanylidene-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide · 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 | 411 | 0.66 | 0.79 | 53 | PKE |
| 2 | 277 | 0.65 | 0.82 | 34 | PKE |
| 3 | 222 | 0.49 | 0.75 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 250 Ų buried · 1 hydrogen bond · 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 6YT6 · PDBe 6YT6 · UniProt Q05397
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