MolNFT v1 · #188893 · protein
Crystal structure of SOS1 with MRTX0902, a potent and selective inhibitor of the SOS1:KRAS protein-protein interaction
7UKR · Son of sevenless homolog 1: “Crystal structure of SOS1 with MRTX0902, a potent and selective inhibitor of the SOS1:KRAS protein-protein…”. X-ray diffraction, 1 ligand (NKF), 11 pockets (best druggability 0.70). MolNFT v1 #188893 on…
- PDB
- 7UKR
- Type
- protein
- Length
- 857 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Son of sevenless homolog 1
- UniProt
- Q07889
- Ligands
- NKF
- Pockets
- 11 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 62% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Son of sevenless homolog 1 | protein | 430 | 62% helix, 2% strand | Q07889 |
| B | Son of sevenless homolog 1 | protein | 427 | 63% helix, 3% strand | Q07889 |
Ligands and binding sites
- NKF · 2-methyl-3-[(1R)-1-{[4-methyl-7-(morpholin-4-yl) pyrido[3,4-d]pyridazin-1-yl]amino}ethyl]benzonitrile · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1008 | 0.70 | 0.75 | 90 | empty |
| 2 | 106 | 0.44 | 0.78 | 21 | empty |
| 3 | 141 | 0.43 | 0.75 | 28 | empty |
| 4 | 89 | 0.43 | 0.79 | 13 | NKF |
| 5 | 112 | 0.42 | 0.77 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 441 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 7UKR · Crystal Structure of SOS1 with MRTX0902, a Potent and Selective Inhibitor of the… · 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 Q07889
- Elsewhere: RCSB PDB 7UKR · PDBe 7UKR · UniProt Q07889
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