MolNFT v1 · #128107 · protein
Crystal structure of human MTH1 in complex with fragment inhibitor 8- (methylsulfanyl)-7H-purin-6-amine
5NGR · 7,8-dihydro-8-oxoguanine triphosphatase: “Crystal structure of human MTH1 in complex with fragment inhibitor 8- (methylsulfanyl)-7H-purin-6-amine”. X-ray diffraction, 2 ligands (8WT, SO4), 4 pockets (best druggability 0.72). MolNFT…
- PDB
- 5NGR
- Type
- protein
- Length
- 308 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
- 8WT, SO4
- Pockets
- 4 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 18% helix, 46% 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 | 154 | 18% helix, 46% strand | P36639 |
Ligands and binding sites
- 8WT · 8-methylsulfanyl-7~{H}-purin-6-amine · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 241 | 0.72 | 0.87 | 31 | 8WT, SO4 |
| 2 | 260 | 0.72 | 0.86 | 37 | 8WT |
| 3 | 57 | 0.30 | 0.75 | 14 | SO4 |
| 4 | 59 | 0.29 | 0.74 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 476 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 5NGR · Crystal structure of human MTH1 in complex with fragment inhibitor… · 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 5NGR · PDBe 5NGR · UniProt P36639
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