MolNFT v1 · #70578 · protein
Crystal structure of anopheles gambiae adenosine kinase in complex with P1,P4-DI(ADENOSINE-5) tetraphosphate
3LOO: “Crystal structure of anopheles gambiae adenosine kinase in complex with P1,P4-DI(ADENOSINE-5) tetraphosphate”. X-ray diffraction, 3 ligands (B4P, MG, CL), 13 pockets (best druggability 0.80). MolNFT v1 #70578 on GenesisL1: 3D…
- PDB
- 3LOO
- Type
- protein
- Length
- 997 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Anopheles gambiae adenosine kinase
- EC
- 2.7.1.20
- Ligands
- B4P, MG, CL
- Pockets
- 13 · best druggability 0.80
Structure
x-ray diffraction · 3 distinct chains · 46% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Anopheles gambiae adenosine kinase (EC 2.7.1.20) | protein | 335 | 47% helix, 24% strand | — |
| B | Anopheles gambiae adenosine kinase (EC 2.7.1.20) | protein | 341 | 46% helix, 23% strand | — |
| C | Anopheles gambiae adenosine kinase (EC 2.7.1.20) | protein | 321 | 45% helix, 25% strand | — |
Ligands and binding sites
- B4P · Bis(adenosine)-5'-tetraphosphate · ligand · 3 copies · chains A, B, C
- MG · Magnesium ion · metal · 3 copies · chains A, B, C
- CL · Chloride ion · ion · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 987 | 0.80 | 0.81 | 95 | B4P, MG, CL |
| 2 | 615 | 0.79 | 0.84 | 62 | B4P, MG, CL |
| 3 | 585 | 0.76 | 0.83 | 61 | B4P, MG, CL |
| 4 | 405 | 0.60 | 0.75 | 50 | empty |
| 5 | 149 | 0.57 | 0.82 | 28 | empty |
Interfaces
2 interfaces between chains.
- B–C · 586 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 565 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 3LOO · Crystal structure of Anopheles gambiae adenosine kinase in complex with… · 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
- Elsewhere: RCSB PDB 3LOO · PDBe 3LOO
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