Research workbench
Crystal structure of small molecule vinylsulfonamide 14 covalently bound to K-RAS G12C
Analyse Crystal structure of small molecule vinylsulfonamide 14 covalently bound to… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4M1T
- Type
- protein
- Length
- 476 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- K-RAS GTPase
- UniProt
- P01116
- Ligands
- GDP, 21M
- Pockets
- 5 · best druggability 0.70
Structure
x-ray diffraction · 3 distinct chains · 39% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | K-RAS GTPase | protein | 163 | 39% helix, 26% strand | P01116 |
| B | K-RAS GTPase | protein | 162 | 40% helix, 23% strand | P01116 |
| C | K-RAS GTPase | protein | 151 | 40% helix, 26% strand | P01116 |
Ligands and binding sites
- GDP · Guanosine-5'-diphosphate · ligand · 3 copies · chains A, B, C
- 21M · N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethanesulfonamide · ligand · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 657 | 0.70 | 0.78 | 56 | empty |
| 2 | 298 | 0.64 | 0.80 | 39 | empty |
| 3 | 68 | 0.49 | 0.84 | 18 | 21M |
| 4 | 83 | 0.48 | 0.82 | 23 | empty |
| 5 | 57 | 0.31 | 0.76 | 21 | GDP |
Interfaces
2 interfaces between chains.
- B–C · 389 Ų buried · 2 hydrogen bonds · protein-protein
- A–B · 375 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 4M1T · Crystal Structure of small molecule vinylsulfonamide 14 covalently bound to K-Ras G12C · 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 4M1T · PDBe 4M1T · UniProt P01116
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