Crystal structure of pseudomonas aeruginosa lpxa in complex with compound 3

Structure

x-ray diffraction · 1 distinct chain · 18% helix, 27% strand (DSSP).

Ligands and binding sites

• VFN · ~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl) methyl]ethanamide · ligand · 30 copies · chains 1, Y, Z, 2, 4, 3, A, B, C, D, E, F, G, I, H, J, L, K, M, N, O, P, Q, R, S, T, U, V, X, W
• SO4 · Sulfate ion · ion · 31 copies · chains 1, 2, 3, 4, A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P, Q, R, S, T, U, V, W, X, Y, Z

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

Pockets

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

Interfaces

60 interfaces between chains.

• B–O · 1238 Ų buried · 25 hydrogen bonds · protein-protein
• N–Q · 1213 Ų buried · 20 hydrogen bonds · protein-protein
• R–W · 1212 Ų buried · 26 hydrogen bonds · protein-protein
• A–H · 1208 Ų buried · 27 hydrogen bonds · protein-protein
• 3–J · 1198 Ų buried · 35 hydrogen bonds · protein-protein

Compared structures

• 7OK2 · Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 3 · the same entry in another collection · chain 1 against 1, 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 A6V1E4
• Elsewhere: RCSB PDB 7OK2 · PDBe 7OK2 · UniProt A6V1E4