Crystal structure of ternary complex of plasmodium vivax shmt with glycine and a novel pyrazolopyran 99S: methyl 5-{3-[(4S)-6-amino-5- cyano-3-methyl-4-(propan-2-yl)-2,4-DIHYDROPYRANO[2,3-C]PYRAZOL-4-yl]- 5-CYANOPHENYL}THIOPHENE-2-carboxylate .

Structure

x-ray diffraction · 1 distinct chain · 48% helix, 13% 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
• 99S · methyl 5-{3-[(4S)-6-amino-5-cyano-3-methyl-4-(propan-2-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-5-cyanophenyl}thiophene-2-carboxylate · ligand · 3 copies · chains A, B, C
• CL · Chloride ion · ion · 2 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, 4 with a druggability of 0.5 or more.

Interfaces

2 interfaces between chains.

• A–B · 4700 Ų buried · 58 hydrogen bonds · protein-protein
• B–C · 395 Ų buried · 7 hydrogen bonds · protein-protein

Compared structures

• 4TMR · 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

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• Every structure of UniProt A5K8L9
• Elsewhere: RCSB PDB 4TMR · PDBe 4TMR · UniProt A5K8L9