Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-L-glutamic acid.

Structure

x-ray diffraction · resolution 2.78 · 1 distinct chain · 26% helix, 26% strand (DSSP).

Ligands and binding sites

• 2XB · N-{4-[(2-amino-4-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl}-L-glutamic acid · ligand · 10 copies · chains A, B, C, D, E
• 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, C, B, 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, 20 with a druggability of 0.5 or more.

Interfaces

7 interfaces between chains.

• A–C · 4181 Ų buried · 73 hydrogen bonds · protein-protein
• B–D · 4143 Ų buried · 64 hydrogen bonds · protein-protein
• B–E · 252 Ų buried · 5 hydrogen bonds · protein-protein
• A–D · 245 Ų buried · 4 hydrogen bonds · protein-protein
• A–B · 232 Ų buried · 4 hydrogen bonds · protein-protein

Compared structures

• 4Q0E · 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

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• Every structure of UniProt Q5CGA3
• Elsewhere: RCSB PDB 4Q0E · PDBe 4Q0E · UniProt Q5CGA3