MolNFT v1 · #173318 · protein
Mertk kinase domain in complex with quinazoline-based inhbitor
7AVY · Tyrosine-protein kinase mer: “Mertk kinase domain in complex with quinazoline-based inhbitor”. X-ray diffraction, 2 ligands (S4E, SO4), 3 pockets (best druggability 0.65). MolNFT v1 #173318 on GenesisL1: 3D structure, binding sites…
- PDB
- 7AVY
- Type
- protein
- Length
- 270 residues
- Chains
- 1
- 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
- S4E, SO4
- Pockets
- 3 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase mer (EC 2.7.10.1) | protein | 270 | 39% helix, 17% strand | Q12866 |
Ligands and binding sites
- S4E · N-(2-(2-cyclopropylethoxy)pyrimidin-5-yl)-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine · ligand · chains A
- SO4 · Sulfate ion · ion · 3 copies · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 286 | 0.65 | 0.81 | 36 | S4E |
| 2 | 51 | 0.33 | 0.78 | 15 | empty |
| 3 | 74 | 0.33 | 0.75 | 16 | empty |
Compared structures
- 7AVY · MerTK kinase domain in complex with quinazoline-based inhbitor · the same entry in another collection · chain A against A, TM-score 1.00
- Q12866 · AlphaFold monomer V2.0 prediction for tyrosine-protein kinase mer (Q12866) · a predicted model of the same protein · chain A against A, TM-score 0.90
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 7AVY · PDBe 7AVY · UniProt Q12866
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