MolNFT v1 · #132659 · protein
Pandda analysis group deposition -- crystal structure of human NUDT22 in complex with N13960A
5R5K · Uridine diphosphate glucose pyrophosphatase NUDT22: “Pandda analysis group deposition -- crystal structure of human NUDT22 in complex with N13960A”. X-ray diffraction, 1 ligand (S2J), 2 pockets (best druggability 0.69). MolNFT v1…
- PDB
- 5R5K
- Type
- protein
- Length
- 291 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Uridine diphosphate glucose pyrophosphatase NUDT22
- EC
- 3.6.1.45
- UniProt
- Q9BRQ3
- Ligands
- S2J
- Pockets
- 2 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 34% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Uridine diphosphate glucose pyrophosphatase NUDT22 (EC 3.6.1.45) | protein | 291 | 34% helix, 26% strand | Q9BRQ3 |
Ligands and binding sites
- S2J · methyl 2-[(2~{R})-1-(ethylcarbamoyl)-3-oxidanylidene-piperazin-2-yl]ethanoate · ligand · chains A
- DMS · Dimethyl sulfoxide · additive · 4 copies · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 441 | 0.69 | 0.80 | 51 | S2J, DMS |
| 2 | 105 | 0.36 | 0.74 | 14 | empty |
Compared structures
- 5R5K · PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9BRQ3 · AlphaFold monomer V2.0 prediction for uridine diphosphate glucose pyrophosphatase NUDT22… · 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 Q9BRQ3
- Elsewhere: RCSB PDB 5R5K · PDBe 5R5K · UniProt Q9BRQ3
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