MolNFT v1 · #107836 · protein
Crystallographic structure of nucleoside diphosphate kinase from litopenaeus vannamei complexed with ADP
4UOH: “Crystallographic structure of nucleoside diphosphate kinase from litopenaeus vannamei complexed with ADP”. X-ray diffraction, 2 ligands (ADP, MG), 5 pockets (best druggability 0.66). MolNFT v1 #107836 on GenesisL1: 3D structure…
- PDB
- 4UOH
- Type
- protein
- Length
- 430 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nucleoside diphosphate kinase
- EC
- 2.7.4.6
- UniProt
- A5J299
- Ligands
- ADP, MG
- Pockets
- 5 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nucleoside diphosphate kinase (EC 2.7.4.6) | protein | 128 | 43% helix, 19% strand | A5J299 |
| B, C | Nucleoside diphosphate kinase (EC 2.7.4.6) | protein | 151 | 46% helix, 16% strand | A5J299 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains B, C, A
- MG · Magnesium ion · metal · 2 copies · chains B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 395 | 0.66 | 0.80 | 39 | empty |
| 2 | 233 | 0.55 | 0.77 | 34 | ADP, MG |
| 3 | 188 | 0.52 | 0.78 | 29 | ADP, MG |
| 4 | 104 | 0.38 | 0.75 | 24 | empty |
| 5 | 64 | 0.29 | 0.74 | 15 | empty |
Interfaces
3 interfaces between chains.
- A–B · 812 Ų buried · 8 hydrogen bonds · protein-protein
- A–C · 776 Ų buried · 9 hydrogen bonds · protein-protein
- B–C · 761 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 4UOH · Crystallographic structure of nucleoside diphosphate kinase from Litopenaeus vannamei… · 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 A5J299
- Elsewhere: RCSB PDB 4UOH · PDBe 4UOH · UniProt A5J299
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