MolNFT v1 · #141155 · protein
Co-crystal structure of KRAS (G12C) covalently bound with quinazoline based inhibitor JBI739
5YY1 · GTPase KRAS: “Co-crystal structure of KRAS (G12C) covalently bound with quinazoline based inhibitor JBI739”. X-ray diffraction, 3 ligands (GDP, 94F, MG), 1 pocket (best druggability 0.69). MolNFT v1 #141155 on GenesisL1: 3D…
- PDB
- 5YY1
- Type
- protein
- Length
- 170 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- GTPase KRAS
- UniProt
- P01116
- Ligands
- GDP, 94F, MG
- Pockets
- 1 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | GTPase KRAS | protein | 170 | 37% helix, 25% strand | P01116 |
Ligands and binding sites
- GDP · Guanosine-5'-diphosphate · ligand · chains A
- 94F · 1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl) phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one · ligand · chains A
- MG · Magnesium ion · metal · chains A
- EDO · 1,2-ethanediol · additive · 2 copies · 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 | 292 | 0.69 | 0.83 | 46 | MG, GDP, 94F, EDO |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 5YY1 · Co-crystal Structure of KRAS (G12C) covalently bound with Quinazoline based inhibitor… · 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 P01116
- Elsewhere: RCSB PDB 5YY1 · PDBe 5YY1 · UniProt P01116
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