MolNFT v1 · #153955 · protein
Crystal structure of human MTH1 in complex with compound MI1030
6JVT · 7,8-dihydro-8-oxoguanine triphosphatase: “Crystal structure of human MTH1 in complex with compound MI1030”. X-ray diffraction, 1 ligand (CJR), 3 pockets (best druggability 0.72). MolNFT v1 #153955 on GenesisL1: 3D structure, binding…
- PDB
- 6JVT
- Type
- protein
- Length
- 305 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
- CJR
- Pockets
- 3 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 17% helix, 45% 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 | 154 | 16% helix, 45% strand | P36639 |
| B | 7,8-dihydro-8-oxoguanine triphosphatase (EC 3.6.1.55, 3.6.1.56) | protein | 151 | 19% helix, 44% strand | P36639 |
Ligands and binding sites
- CJR · N4-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine · ligand · 2 copies · 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 | 201 | 0.72 | 0.88 | 28 | CJR |
| 2 | 197 | 0.72 | 0.88 | 29 | CJR |
| 3 | 71 | 0.33 | 0.75 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 436 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 6JVT · Crystal structure of human MTH1 in complex with compound MI1030 · 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 6JVT · PDBe 6JVT · UniProt P36639
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