MolNFT v1 · #40807 · protein
The itp complex of human inosine triphosphatase
2J4E · Inosine triphosphate pyrophosphatase: “The itp complex of human inosine triphosphatase”. X-ray diffraction, 4 ligands (ITT, POP, IMP), 20 pockets (best druggability 0.80). MolNFT v1 #40807 on GenesisL1: 3D structure, binding sites…
- PDB
- 2J4E
- Type
- protein
- Length
- 1,521 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Inosine triphosphate pyrophosphatase
- EC
- 3.6.1.19
- UniProt
- Q9BY32
- Ligands
- ITT, POP, IMP, MG
- Pockets
- 20 · best druggability 0.80
Structure
x-ray diffraction · 6 distinct chains · 36% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Inosine triphosphate pyrophosphatase (EC 3.6.1.19) | protein | 184 | 35% helix, 26% strand | Q9BY32 |
| B, C, F | Inosine triphosphate pyrophosphatase (EC 3.6.1.19) | protein | 194 | 37% helix, 25% strand | Q9BY32 |
| D | Inosine triphosphate pyrophosphatase (EC 3.6.1.19) | protein | 195 | 36% helix, 24% strand | Q9BY32 |
| E | Inosine triphosphate pyrophosphatase (EC 3.6.1.19) | protein | 190 | 36% helix, 25% strand | Q9BY32 |
| G | Inosine triphosphate pyrophosphatase (EC 3.6.1.19) | protein | 186 | 38% helix, 26% strand | Q9BY32 |
| H | Inosine triphosphate pyrophosphatase (EC 3.6.1.19) | protein | 184 | 36% helix, 26% strand | Q9BY32 |
Ligands and binding sites
- ITT · Inosine 5'-triphosphate · ligand · 7 copies · chains A, B, C, E, F, G, H
- POP · Pyrophosphate 2- · ligand · chains D
- IMP · Inosinic acid · ligand · chains D
- MG · Magnesium ion · metal · 8 copies · chains A, B, C, D, E, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 16 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 455 | 0.80 | 0.88 | 76 | ITT, MG |
| 2 | 335 | 0.77 | 0.88 | 55 | empty |
| 3 | 269 | 0.77 | 0.89 | 34 | empty |
| 4 | 176 | 0.74 | 0.91 | 30 | empty |
| 5 | 282 | 0.67 | 0.83 | 28 | ITT, MG |
Interfaces
13 interfaces between chains.
- A–B · 1140 Ų buried · 11 hydrogen bonds · protein-protein
- F–G · 1139 Ų buried · 10 hydrogen bonds · protein-protein
- C–D · 711 Ų buried · 11 hydrogen bonds · protein-protein
- B–F · 551 Ų buried · 11 hydrogen bonds · protein-protein
- A–H · 488 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
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 Q9BY32
- Elsewhere: RCSB PDB 2J4E · PDBe 2J4E · UniProt Q9BY32
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.