Structure of the EPSILON_1 / ZETA_1 antitoxin toxin system from neisseria gonorrhoeae in complex with unam.

Structure

x-ray diffraction · 4 distinct chains · 52% helix, 17% strand (DSSP).

Ligands and binding sites

• EPZ · (2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy) phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid · ligand · 4 copies · chains B, D, F, H
• SO4 · Sulfate ion · ion · 12 copies · chains A, B, C, D, E, F, G, H
• FLC · Citrate anion · additive · 2 copies · chains D, F

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

20 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.

Interfaces

12 interfaces between chains.

• A–B · 1952 Ų buried · 19 hydrogen bonds · protein-protein
• E–F · 1912 Ų buried · 18 hydrogen bonds · protein-protein
• C–D · 1905 Ų buried · 21 hydrogen bonds · protein-protein
• G–H · 1903 Ų buried · 20 hydrogen bonds · protein-protein
• B–D · 518 Ų buried · 4 hydrogen bonds · protein-protein

Compared structures

• 6EPH · Structure of the epsilon_1 / zeta_1 antitoxin toxin system from Neisseria gonorrhoeae in… · the same entry in another collection · chain A against A, TM-score 1.00

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