MolNFT v1 · #171011 · protein
Focal adhesion kinase catalytic domain in complex with N-methyl-N-(3- {[2-(2-oxo-1,2,3,4-tetrahydro-quinolin-6-ylamino)-5-trifluoromethyl- pyrimidin-4-ylamino]-methyl}-pyridin-2-yl)-methanesulfonamide
6YQ1 · Focal adhesion kinase 1: “Focal adhesion kinase catalytic domain in complex with N-methyl-N-(3…”. X-ray diffraction, 3 ligands (P7N, NA, SO4), 13 pockets (best druggability 0.82). MolNFT v1 #171011 on GenesisL1: 3D structure…
- PDB
- 6YQ1
- Type
- protein
- Length
- 1,065 residues
- Chains
- 4
- 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
- P7N, NA, SO4
- Pockets
- 13 · best druggability 0.82
Structure
x-ray diffraction · 4 distinct chains · 42% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Focal adhesion kinase 1 (EC 2.7.10.2) | protein | 269 | 43% helix, 17% strand | Q05397 |
| B | Focal adhesion kinase 1 (EC 2.7.10.2) | protein | 274 | 42% helix, 17% strand | Q05397 |
| C | Focal adhesion kinase 1 (EC 2.7.10.2) | protein | 264 | 42% helix, 17% strand | Q05397 |
| D | Focal adhesion kinase 1 (EC 2.7.10.2) | protein | 258 | 43% helix, 18% strand | Q05397 |
Ligands and binding sites
- P7N · ~{N}-methyl-~{N}-[3-[[[2-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]-5-(trifluoromethyl) pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide · ligand · 4 copies · chains A, B, C, D
- NA · Sodium ion · metal · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 668 | 0.82 | 0.86 | 70 | P7N |
| 2 | 499 | 0.81 | 0.88 | 64 | P7N |
| 3 | 255 | 0.63 | 0.81 | 34 | P7N |
| 4 | 463 | 0.63 | 0.77 | 60 | empty |
| 5 | 261 | 0.62 | 0.81 | 34 | P7N |
Interfaces
5 interfaces between chains.
- A–D · 823 Ų buried · 5 hydrogen bonds · protein-protein
- A–B · 642 Ų buried · 3 hydrogen bonds · protein-protein
- B–D · 414 Ų buried · 2 hydrogen bonds · protein-protein
- B–C · 412 Ų buried · 4 hydrogen bonds · protein-protein
- A–C · 220 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 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 6YQ1 · PDBe 6YQ1 · UniProt Q05397
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.