Crystal structure of ts-DHFR from cryptosporidium hominis in complex with NADPH, fdump and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-PYRROLO[2, 3-D]PYRIMIDIN-5-YL)METHYL)BENZAMIDO)-4-carbamoylbenzoic acid.

Structure

x-ray diffraction · 2 distinct chains · 30% helix, 26% strand (DSSP).

Ligands and binding sites

• NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 5 copies · chains A, B, C, D, E
• UFP · 5-fluoro-2'-deoxyuridine-5'-monophosphate · ligand · 5 copies · chains A, B, C, D, E
• OFJ · 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-carbamoylbenzoic acid · ligand · 5 copies · chains A, B, C, D, E
• MTX · Methotrexate · ligand · 5 copies · chains A, B, C, D, E
• SO4 · Sulfate ion · ion · 6 copies · chains A, B, C, D, E

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

Pockets

20 pockets found on a 1 Å grid, 16 with a druggability of 0.5 or more.

Interfaces

6 interfaces between chains.

• A–B · 4233 Ų buried · 68 hydrogen bonds · protein-protein
• B–C · 366 Ų buried · 2 hydrogen bonds · protein-protein
• A–D · 233 Ų buried · 6 hydrogen bonds · protein-protein
• B–E · 231 Ų buried · 7 hydrogen bonds · protein-protein
• B–D · 135 Ų buried · 0 hydrogen bonds · protein-protein

Compared structures

• 6PFG · Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP… · 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 A0A0S4TER9
• Elsewhere: RCSB PDB 6PFG · PDBe 6PFG · UniProt A0A0S4TER9