Crystal structure of ts-DHFR from cryptosporidium hominis in complex with NADPH, fdump, methotrexate and 2-amino-4-oxo-4,7-dihydro- PYRROLO[2,3-D]PYRIMIDINE-methyl-phenyl-L-glutamic acid.

Structure

x-ray diffraction · 1 distinct chain · 28% helix, 26% strand (DSSP).

Ligands and binding sites

• NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 5 copies · chains E, A, B, C, D
• UFP · 5-fluoro-2'-deoxyuridine-5'-monophosphate · ligand · 5 copies · chains E, A, B, C, D
• 2XB · N-{4-[(2-amino-4-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl}-L-glutamic acid · ligand · 5 copies · chains E, A, B, C, D
• MTX · Methotrexate · ligand · 5 copies · chains E, A, B, C, D

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.

• E–A · 4277 Ų buried · 73 hydrogen bonds · protein-protein
• B–C · 4233 Ų buried · 69 hydrogen bonds · protein-protein
• E–C · 231 Ų buried · 8 hydrogen bonds · protein-protein
• B–D · 231 Ų buried · 6 hydrogen bonds · protein-protein
• A–B · 227 Ų buried · 5 hydrogen bonds · protein-protein

Compared structures

• 4Q0D · Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP… · the same entry in another collection · chain C against C, 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 Q5CGA3
• Elsewhere: RCSB PDB 4Q0D · PDBe 4Q0D · UniProt Q5CGA3