MolNFT v1 · #82051 · protein
Adenosine kinase from schistosoma mansoni in complex with adenosine in occluded loop conformation
3VAS · Putative adenosine kinase: “Adenosine kinase from schistosoma mansoni in complex with adenosine in occluded loop conformation”. X-ray diffraction, 2 ligands (ADN, CL), 6 pockets (best druggability 0.77). MolNFT v1 #82051 on…
- PDB
- 3VAS
- Type
- protein
- Length
- 688 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative adenosine kinase
- EC
- 2.7.1.20
- UniProt
- G4V7G8
- Ligands
- ADN, CL
- Pockets
- 6 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative adenosine kinase (EC 2.7.1.20) | protein | 345 | 42% helix, 23% strand | G4V7G8 |
| B | Putative adenosine kinase (EC 2.7.1.20) | protein | 343 | 43% helix, 23% strand | G4V7G8 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 473 | 0.77 | 0.85 | 59 | ADN, CL |
| 2 | 342 | 0.77 | 0.87 | 62 | ADN, CL |
| 3 | 388 | 0.57 | 0.74 | 40 | empty |
| 4 | 242 | 0.50 | 0.74 | 39 | empty |
| 5 | 231 | 0.50 | 0.75 | 30 | empty |
Interfaces
1 interface between chains.
- A–B · 697 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 3VAS · Adenosine kinase from Schistosoma mansoni in complex with adenosine in occluded loop… · 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 G4V7G8
- Elsewhere: RCSB PDB 3VAS · PDBe 3VAS · UniProt G4V7G8
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