MolNFT v1 · #113720 · protein
Potent and selective inhibitors of MTH1 probe its role in cancer cell survival
5ANT · 7,8-dihydro-8-oxoguanine triphosphatase: “Potent and selective inhibitors of MTH1 probe its role in cancer cell survival”. X-ray diffraction, 1 ligand (RJE), 7 pockets (best druggability 0.74). MolNFT v1 #113720 on GenesisL1: 3D…
- 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
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.