Crystal structure of ts-DHFR from cryptosporidium hominis in complex with NADPH, methotrexate, fdump and 4-((2-amino-6-methyl-4-oxo-4,7- dihydro-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)THIO)-2-chlorophenyl)-L- glutamic acid

Structure

x-ray diffraction · 1 distinct chain · 26% 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
• MTX · Methotrexate · ligand · 5 copies · chains A, B, C, D, E
• 1UF · N-{4-[(2-amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-chlorobenzoyl}-L-glutamic acid · ligand · 5 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, 17 with a druggability of 0.5 or more.

Interfaces

5 interfaces between chains.

• C–D · 4298 Ų buried · 74 hydrogen bonds · protein-protein
• A–B · 4264 Ų buried · 71 hydrogen bonds · protein-protein
• A–C · 230 Ų buried · 6 hydrogen bonds · protein-protein
• B–D · 227 Ų buried · 5 hydrogen bonds · protein-protein
• A–D · 224 Ų buried · 6 hydrogen bonds · protein-protein

Compared structures

• 4KY8 · Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH… · the same entry in another collection · chain B against B, 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 4KY8 · PDBe 4KY8 · UniProt Q5CGA3