MolNFT v1 · #191417 · protein
Crystal structure of human KRAS G12C covalently bound with taiho WO2020/085493A1 compound 6
8DNK · Isoform 2B of GTPase KRAS: “Crystal structure of human KRAS G12C covalently bound with taiho WO2020/085493A1 compound 6”. X-ray diffraction, 4 ligands (GDP, U50, MG), 1 pocket (best druggability 0.71). MolNFT v1 #191417 on…
- PDB
- 8DNK
- Type
- protein
- Length
- 169 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Isoform 2B of GTPase KRAS
- EC
- 3.6.5.2
- Ligands
- GDP, U50, MG, SO4
- Pockets
- 1 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Isoform 2B of GTPase KRAS (EC 3.6.5.2) | protein | 169 | 37% helix, 25% strand | — |
Ligands and binding sites
- GDP · Guanosine-5'-diphosphate · ligand · chains A
- U50 · 2-{[(5-tert-butyl-6-chloro-1H-indazol-3-yl) amino]methyl}-4-chloro-1-methyl-N-(1-propanoylazetidin-3-yl)-1H-imidazole-5-carboxamide · ligand · chains A
- MG · Magnesium ion · metal · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 338 | 0.71 | 0.84 | 47 | MG, GDP, U50 |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 8DNK · Crystal structure of human KRAS G12C covalently bound with Taiho WO2020/085493A1 compound… · 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
- Elsewhere: RCSB PDB 8DNK · PDBe 8DNK
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.