MolNFT v1 · #179061 · protein
Structure of ret protein tyrosine kinase in complex with selpercatinib
7JU6 · Proto-oncogene tyrosine-protein kinase receptor ret: “Structure of ret protein tyrosine kinase in complex with selpercatinib”. X-ray diffraction, 1 ligand (Q6G), 3 pockets (best druggability 0.82). MolNFT v1 #179061 on GenesisL1: 3D…
- PDB
- 7JU6
- Type
- protein
- Length
- 579 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Proto-oncogene tyrosine-protein kinase receptor ret
- EC
- 2.7.10.1
- UniProt
- P07949
- Ligands
- Q6G
- Pockets
- 3 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Proto-oncogene tyrosine-protein kinase receptor ret (EC 2.7.10.1) | protein | 288 | 38% helix, 21% strand | P07949 |
| B | Proto-oncogene tyrosine-protein kinase receptor ret (EC 2.7.10.1) | protein | 291 | 41% helix, 20% strand | P07949 |
Ligands and binding sites
- Q6G · Selpercatinib · ligand · 2 copies · chains A, B
- FMT · Formic acid · additive · 5 copies · chains A, B
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 | 1165 | 0.82 | 0.83 | 77 | Q6G |
| 2 | 201 | 0.50 | 0.77 | 31 | empty |
| 3 | 68 | 0.34 | 0.76 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 1558 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 7JU6 · Structure of RET protein tyrosine kinase in complex with selpercatinib · the same entry in another collection · chain A against A, TM-score 1.00
- P07949 · AlphaFold monomer V2.0 prediction for proto-oncogene tyrosine-protein kinase receptor ret… · a predicted model of the same protein · chain A against A, TM-score 0.95
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 P07949
- Elsewhere: RCSB PDB 7JU6 · PDBe 7JU6 · UniProt P07949
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