MolNFT v1 · #167061 · protein
Expanding the chemical landscape of SOS1 activators using fragment based methods
6V9J · GTPase HRAS: “Expanding the chemical landscape of SOS1 activators using fragment based methods”. X-ray diffraction, 4 ligands (GNP, QTM, MG), 12 pockets (best druggability 0.80). MolNFT v1 #167061 on GenesisL1: 3D structure, binding…
- PDB
- 6V9J
- Type
- protein
- Length
- 802 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- GTPase HRAS; Son of sevenless homolog 1
- UniProt
- P01112, Q07889
- Ligands
- GNP, QTM, MG, NA
- Pockets
- 12 · best druggability 0.80
Structure
x-ray diffraction · 3 distinct chains · 50% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | GTPase HRAS | protein | 166 | 38% helix, 27% strand | P01112 |
| B | Son of sevenless homolog 1 | protein | 469 | 59% helix, 4% strand | Q07889 |
| C | GTPase HRAS | protein | 167 | 34% helix, 26% strand | P01112 |
Ligands and binding sites
- GNP · Phosphoaminophosphonic acid-guanylate ester · ligand · chains A
- QTM · 3-(2-aminoethyl)-4-(3-chloro-4-fluorophenoxy)benzene-1-sulfonamide · ligand · chains B
- MG · Magnesium ion · metal · chains A
- NA · Sodium ion · metal · chains C
- FMT · Formic acid · additive · 6 copies · chains B, A, C
- GOL · Glycerol · additive · 2 copies · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 733 | 0.80 | 0.84 | 88 | GNP, MG |
| 2 | 242 | 0.73 | 0.88 | 42 | empty |
| 3 | 52 | 0.66 | 0.96 | 17 | empty |
| 4 | 294 | 0.63 | 0.80 | 47 | empty |
| 5 | 140 | 0.57 | 0.82 | 20 | QTM |
Interfaces
2 interfaces between chains.
- B–C · 1815 Ų buried · 28 hydrogen bonds · protein-protein
- A–B · 1572 Ų buried · 23 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 6V9J · Expanding the Chemical Landscape of SOS1 Activators Using Fragment Based Methods · 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 P01112
- Every structure of UniProt Q07889
- Elsewhere: RCSB PDB 6V9J · PDBe 6V9J · UniProt P01112 · UniProt Q07889
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