Research workbench
Potent and selective inhibitors of MTH1 probe its role in cancer cell survival
Analyse Potent and selective inhibitors of MTH1 probe its role in cancer cell survival in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5ANT
- Type
- protein
- Length
- 463 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 7,8-dihydro-8-oxoguanine triphosphatase
- EC
- 3.6.1.55, 3.6.1.56
- UniProt
- P36639
- Ligands
- RJE
- Pockets
- 7 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 16% helix, 43% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 7,8-dihydro-8-oxoguanine triphosphatase (EC 3.6.1.55, 3.6.1.56) | protein | 155 | 16% helix, 44% strand | P36639 |
| C | 7,8-dihydro-8-oxoguanine triphosphatase (EC 3.6.1.55, 3.6.1.56) | protein | 153 | 16% helix, 42% strand | P36639 |
Ligands and binding sites
- RJE · 2-(2-methoxyethoxy)-6-(methylamino)-9-(phenylmethyl)-7H-purin-8-one · ligand · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 230 | 0.74 | 0.88 | 31 | RJE |
| 2 | 249 | 0.73 | 0.87 | 26 | RJE |
| 3 | 205 | 0.72 | 0.88 | 28 | RJE |
| 4 | 122 | 0.39 | 0.74 | 20 | empty |
| 5 | 135 | 0.37 | 0.72 | 21 | empty |
Interfaces
2 interfaces between chains.
- B–C · 541 Ų buried · 9 hydrogen bonds · protein-protein
- A–B · 395 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 5ANT · Potent and selective inhibitors of MTH1 probe its role in cancer cell survival · the same entry in another collection · chain A against A, TM-score 1.00
- P36639 · AlphaFold monomer V2.0 prediction for 7,8-dihydro-8-oxoguanine triphosphatase (P36639) · a predicted model of the same protein · chain C against A, TM-score 0.98
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 P36639
- Elsewhere: RCSB PDB 5ANT · PDBe 5ANT · UniProt P36639
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