MolNFT v1 · #173324 · protein
Mertk kinase domain with type 3 inhibitor from a DNA-encoded library
7AW4 · Tyrosine-protein kinase mer: “Mertk kinase domain with type 3 inhibitor from a DNA-encoded library”. X-ray diffraction, 2 ligands (S5E, CL), 4 pockets (best druggability 0.70). MolNFT v1 #173324 on GenesisL1: 3D structure, binding…
- PDB
- 7AW4
- Type
- protein
- Length
- 521 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein kinase mer
- EC
- 2.7.10.1
- UniProt
- Q12866
- Ligands
- S5E, CL
- Pockets
- 4 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase mer (EC 2.7.10.1) | protein | 264 | 40% helix, 18% strand | Q12866 |
| B | Tyrosine-protein kinase mer (EC 2.7.10.1) | protein | 257 | 42% helix, 19% strand | Q12866 |
Ligands and binding sites
- S5E · 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-N-((R)-1-(((R)-3-(methylamino)-3-oxo-1-(4-(trifluoromethyl) phenyl)propyl)amino)-1-oxo-4-phenylbutan-2-yl) isoxazole-4-carboxamide · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 3 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 6 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 878 | 0.70 | 0.75 | 80 | CL |
| 2 | 360 | 0.68 | 0.81 | 33 | S5E |
| 3 | 212 | 0.66 | 0.84 | 30 | S5E |
| 4 | 182 | 0.62 | 0.84 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 1016 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 7AW4 · MerTK kinase domain with type 3 inhibitor from a DNA-encoded library · the same entry in another collection · chain A against A, TM-score 1.00
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 Q12866
- Elsewhere: RCSB PDB 7AW4 · PDBe 7AW4 · UniProt Q12866
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