MolNFT v1 · #148277 · protein
Complex between MTH1 and compound 1 (a 7-azaindole-4-ester derivative)
6F20 · 7,8-dihydro-8-oxoguanine triphosphatase: “Complex between MTH1 and compound 1 (a 7-azaindole-4-ester derivative)”. X-ray diffraction, 2 ligands (C9E, SO4), 3 pockets (best druggability 0.74). MolNFT v1 #148277 on GenesisL1: 3D…
- PDB
- 6F20
- Type
- protein
- Length
- 309 residues
- Chains
- 2
- 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
- C9E, SO4
- Pockets
- 3 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 17% helix, 46% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 7,8-dihydro-8-oxoguanine triphosphatase (EC 3.6.1.55, 3.6.1.56) | protein | 156 | 16% helix, 46% strand | P36639 |
| B | 7,8-dihydro-8-oxoguanine triphosphatase (EC 3.6.1.55, 3.6.1.56) | protein | 153 | 18% helix, 45% strand | P36639 |
Ligands and binding sites
- C9E · Ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 6 copies · chains A, B
- ACT · Acetate ion · additive · 3 copies · chains A, B
- GOL · Glycerol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 221 | 0.74 | 0.89 | 29 | C9E |
| 2 | 198 | 0.72 | 0.88 | 29 | C9E |
| 3 | 74 | 0.31 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 480 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 6F20 · Complex between MTH1 and compound 1 (a 7-azaindole-4-ester derivative) · 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 A against A, TM-score 0.99
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 6F20 · PDBe 6F20 · UniProt P36639
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