Crystal structure of ternary complex of plasmodium vivax shmt with glycine and a novel pyrazolopyran 33G: (4S)-6-amino-4-(5-cyano-3'- fluorobiphenyl-3-yl)-4-cyclobutyl-3-methyl-2,4-DIHYDROPYRANO[2,3- C]PYRAZOLE-5-carbonitrile

Structure

x-ray diffraction · 1 distinct chain · 48% helix, 14% strand (DSSP).

Ligands and binding sites

• PLG · N-glycine-[3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-yl-methane] · ligand · 3 copies · chains A, B, C
• 33G · (4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclobutyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile · ligand · 3 copies · chains A, B, C
• CL · Chloride ion · ion · 2 copies · chains A, B, C
• BME · Beta-mercaptoethanol · additive · 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, 7 with a druggability of 0.5 or more.

Interfaces

2 interfaces between chains.

• A–B · 4655 Ų buried · 69 hydrogen bonds · protein-protein
• B–C · 409 Ų buried · 8 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 3 covalent (additive adduct).

Compared structures

• 4TN4 · Crystal structure of ternary complex of Plasmodium vivax SHMT with glycine and a novel… · 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 A5K8L9
• Elsewhere: RCSB PDB 4TN4 · PDBe 4TN4 · UniProt A5K8L9