MolNFT v1 · #68273 · protein
Crystal structure of putative fructosamine-3-kinase (YP_719053.1) from haemophilus somnus 129PT at 2.32 a resolution
3JR1: “Crystal structure of putative fructosamine-3-kinase (YP_719053.1) from haemophilus somnus 129PT at 2.32 a…”. X-ray diffraction, 1 ligand (UNL), 4 pockets (best druggability 0.70). MolNFT v1 #68273 on GenesisL1: 3D structure, binding…
- PDB
- 3JR1
- Type
- protein
- Length
- 591 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative fructosamine-3-kinase
- UniProt
- Q0I3M3
- Ligands
- UNL
- Pockets
- 4 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative fructosamine-3-kinase | protein | 296 | 46% helix, 19% strand | Q0I3M3 |
| B | Putative fructosamine-3-kinase | protein | 295 | 45% helix, 19% strand | Q0I3M3 |
Ligands and binding sites
- UNL · Unknown ligand · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 387 | 0.70 | 0.82 | 40 | UNL, EDO |
| 2 | 345 | 0.68 | 0.81 | 40 | UNL |
| 3 | 114 | 0.40 | 0.75 | 25 | empty |
| 4 | 105 | 0.39 | 0.76 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 572 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 modified (engineered).
Compared structures
- 3JR1 · Crystal structure of Putative fructosamine-3-kinase (YP_719053.1) from HAEMOPHILUS SOMNUS… · 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 Q0I3M3
- Elsewhere: RCSB PDB 3JR1 · PDBe 3JR1 · UniProt Q0I3M3
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