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Crystal structure of probable sugar kinase protein from rhizobium etli cfn 42 complexed with quinaldic acid, nysgrc target 14306
Analyse Crystal structure of probable sugar kinase protein from rhizobium etli cfn 42… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4JKU
- Type
- protein
- Length
- 660 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable sugar kinase protein
- UniProt
- Q2KDX6
- Ligands
- ADN, QNC
- Pockets
- 5 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Probable sugar kinase protein | protein | 330 | 44% helix, 22% strand | Q2KDX6 |
Ligands and binding sites
- ADN · Adenosine · ligand · 2 copies · chains A, B
- QNC · quinoline-2-carboxylic acid · ligand · 2 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 396 | 0.77 | 0.87 | 59 | ADN |
| 2 | 413 | 0.77 | 0.86 | 57 | ADN, DMS |
| 3 | 641 | 0.74 | 0.81 | 65 | empty |
| 4 | 102 | 0.52 | 0.82 | 17 | DMS |
| 5 | 131 | 0.51 | 0.80 | 18 | DMS |
Interfaces
1 interface between chains.
- A–B · 927 Ų buried · 19 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 20 modified (engineered).
Compared structures
- 4JKU · Crystal structure of probable sugar kinase protein from Rhizobium etli CFN 42 complexed… · 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 Q2KDX6
- Elsewhere: RCSB PDB 4JKU · PDBe 4JKU · UniProt Q2KDX6
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