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Structural basis of impaired hydrolysis in KRAS Q61H mutant
Analyse Structural basis of impaired hydrolysis in KRAS Q61H mutant in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6MNX
- Type
- protein
- Length
- 1,000 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- GTPase KRAS
- UniProt
- P01116
- Ligands
- GTP, MG
- Pockets
- 9 · best druggability 0.87
Structure
x-ray diffraction · 5 distinct chains · 37% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | GTPase KRAS | protein | 167 | 37% helix, 26% strand | P01116 |
| B | GTPase KRAS | protein | 168 | 38% helix, 28% strand | P01116 |
| C, D | GTPase KRAS | protein | 166 | 37% helix, 27% strand | P01116 |
| E | GTPase KRAS | protein | 169 | 37% helix, 28% strand | P01116 |
| F | GTPase KRAS | protein | 164 | 36% helix, 28% strand | P01116 |
Ligands and binding sites
- GTP · Guanosine-5'-triphosphate · ligand · 6 copies · chains A, B, C, D, E, F
- MG · Magnesium ion · metal · 6 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1037 | 0.87 | 0.88 | 142 | GTP, MG |
| 2 | 733 | 0.82 | 0.86 | 81 | GTP, MG |
| 3 | 313 | 0.77 | 0.88 | 48 | GTP, MG |
| 4 | 261 | 0.67 | 0.83 | 40 | GTP, MG |
| 5 | 407 | 0.66 | 0.79 | 43 | empty |
Interfaces
10 interfaces between chains.
- B–F · 710 Ų buried · 11 hydrogen bonds · protein-protein
- C–D · 689 Ų buried · 9 hydrogen bonds · protein-protein
- A–E · 540 Ų buried · 9 hydrogen bonds · protein-protein
- B–E · 304 Ų buried · 3 hydrogen bonds · protein-protein
- B–D · 281 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 6MNX · Structural basis of impaired hydrolysis in KRAS Q61H mutant · 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 6MNX · PDBe 6MNX · UniProt P01116
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