MolNFT v1 · #12492 · protein
Inosine-adenosine-guanosine preferring nucleoside hydrolase from trypanosoma vivax: ASP10ALA mutant in complex with 3-deaza-adenosine
1KIE: “Inosine-adenosine-guanosine preferring nucleoside hydrolase from trypanosoma vivax: ASP10ALA mutant in…”. X-ray diffraction, 3 ligands (AD3, CA, NI), 2 pockets (best druggability 0.57). MolNFT v1 #12492 on GenesisL1: 3D structure…
- PDB
- 1KIE
- Type
- protein
- Length
- 629 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Inosine-adenosine-guanosine preferring nucleoside hydrolase
- EC
- 3.2.2.1
- UniProt
- Q9GPQ4
- Ligands
- AD3, CA, NI
- Pockets
- 2 · best druggability 0.57
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Inosine-adenosine-guanosine preferring nucleoside hydrolase (EC 3.2.2.1) | protein | 315 | 44% helix, 17% strand | Q9GPQ4 |
| B | Inosine-adenosine-guanosine preferring nucleoside hydrolase (EC 3.2.2.1) | protein | 314 | 44% helix, 17% strand | Q9GPQ4 |
Ligands and binding sites
- AD3 · 3-deaza-adenosine · ligand · 2 copies · chains A, B
- CA · Calcium ion · metal · 2 copies · chains A, B
- NI · Nickel (II) ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 233 | 0.57 | 0.79 | 29 | CA, AD3 |
| 2 | 199 | 0.56 | 0.79 | 30 | CA, AD3 |
Interfaces
1 interface between chains.
- A–B · 966 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 1KIE · Inosine-adenosine-guanosine preferring nucleoside hydrolase from Trypanosoma vivax… · 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 Q9GPQ4
- Elsewhere: RCSB PDB 1KIE · PDBe 1KIE · UniProt Q9GPQ4
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