MolNFT v1 · #17690 · protein
Hypoxanthine phosphoribosyltransferase from trypanosoma cruzi, K68R mutant, ternary substrates complex
1P18: “Hypoxanthine phosphoribosyltransferase from trypanosoma cruzi, K68R mutant, ternary substrates complex”. X-ray diffraction, 3 ligands (7HP, PRP, MG), 6 pockets (best druggability 0.80). MolNFT v1 #17690 on GenesisL1: 3D structure…
- PDB
- 1P18
- Type
- protein
- Length
- 381 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hypoxanthine phosphoribosyltransferase
- EC
- 2.4.2.8
- UniProt
- Q27796
- Ligands
- 7HP, PRP, MG
- Pockets
- 6 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 27% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hypoxanthine phosphoribosyltransferase (EC 2.4.2.8) | protein | 187 | 25% helix, 32% strand | Q27796 |
| B | Hypoxanthine phosphoribosyltransferase (EC 2.4.2.8) | protein | 194 | 29% helix, 31% strand | Q27796 |
Ligands and binding sites
- 7HP · 7-hydroxy-pyrazolo[4,3-d]pyrimidine · ligand · 2 copies · chains A, B
- PRP · 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 225 | 0.80 | 0.94 | 33 | MG, 7HP, PRP |
| 2 | 195 | 0.61 | 0.82 | 24 | empty |
| 3 | 333 | 0.57 | 0.76 | 31 | MG, 7HP, PRP |
| 4 | 90 | 0.40 | 0.77 | 18 | empty |
| 5 | 85 | 0.38 | 0.77 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 1716 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 1P18 · Hypoxanthine Phosphoribosyltransferase from Trypanosoma cruzi, K68R mutant, ternary… · the same entry in another collection · chain A against A, TM-score 1.00
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 Q27796
- Elsewhere: RCSB PDB 1P18 · PDBe 1P18 · UniProt Q27796
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