MolNFT v1 · #17689 · protein
Hypoxanthine phosphoribosyltransferase from trypanosoma cruzi, K68R mutant, complexed with the product imp
1P17: “Hypoxanthine phosphoribosyltransferase from trypanosoma cruzi, K68R mutant, complexed with the product imp”. X-ray diffraction, 1 ligand (IMP), 13 pockets (best druggability 0.68). MolNFT v1 #17689 on GenesisL1: 3D structure…
- PDB
- 1P17
- Type
- protein
- Length
- 778 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hypoxanthine phosphoribosyltransferase
- EC
- 2.4.2.8
- UniProt
- Q27796
- Ligands
- IMP
- Pockets
- 13 · best druggability 0.68
Structure
x-ray diffraction · 4 distinct chains · 28% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hypoxanthine phosphoribosyltransferase (EC 2.4.2.8) | protein | 194 | 27% helix, 30% strand | Q27796 |
| B | Hypoxanthine phosphoribosyltransferase (EC 2.4.2.8) | protein | 204 | 30% helix, 30% strand | Q27796 |
| C | Hypoxanthine phosphoribosyltransferase (EC 2.4.2.8) | protein | 192 | 26% helix, 31% strand | Q27796 |
| D | Hypoxanthine phosphoribosyltransferase (EC 2.4.2.8) | protein | 188 | 30% helix, 32% strand | Q27796 |
Ligands and binding sites
- IMP · Inosinic acid · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 423 | 0.68 | 0.80 | 43 | IMP |
| 2 | 594 | 0.67 | 0.77 | 56 | IMP |
| 3 | 646 | 0.67 | 0.76 | 48 | IMP |
| 4 | 400 | 0.62 | 0.77 | 40 | IMP |
| 5 | 419 | 0.60 | 0.76 | 53 | empty |
Interfaces
6 interfaces between chains.
- A–B · 1823 Ų buried · 17 hydrogen bonds · protein-protein
- C–D · 1800 Ų buried · 18 hydrogen bonds · protein-protein
- A–C · 883 Ų buried · 16 hydrogen bonds · protein-protein
- B–D · 786 Ų buried · 12 hydrogen bonds · protein-protein
- B–C · 271 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 1P17 · Hypoxanthine Phosphoribosyltransferase from Trypanosoma cruzi, K68R mutant, complexed… · the same entry in another collection · chain D against D, 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 1P17 · PDBe 1P17 · UniProt Q27796
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