2X9G

High resolution structure of TbPTR1 in complex with Pemetrexed

Summary for 2X9G

• Entry DOI: 10.2210/pdb2x9g/pdb
• Related: 2C7V 2VZ0 2WD7 2WD8 2X9N 2X9V
• Descriptor: PTERIDINE REDUCTASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID, ... (5 entities in total)
• Functional Keywords: short chain dehydrogenase, oxidoreductase
• Biological source: TRYPANOSOMA BRUCEI BRUCEI
• Total number of polymer chains: 4
• Total formula weight: 127421.47

Authors

Dawson, A.,Barrack, K.L.,Tulloch, L.B.,Hunter, W.N. (deposition date: 2010-03-18, release date: 2010-06-16, Last modification date: 2024-05-08)

Primary citation

Dawson, A.,Tulloch, L.B.,Barrack, K.L.,Hunter, W.N.
High-Resolution Structures of Trypanosoma Brucei Pteridine Reductase Ligand Complexes Inform on the Placement of New Molecular Entities in the Active Site of a Potential Drug Target
Acta Crystallogr.,Sect.D, 66:1334-, 2010

PubMed Abstract: Pteridine reductase (PTR1) is a potential target for drug development against parasitic Trypanosoma and Leishmania species. These protozoa cause serious diseases for which current therapies are inadequate. High-resolution structures have been determined, using data between 1.6 and 1.1 Å resolution, of T. brucei PTR1 in complex with pemetrexed, trimetrexate, cyromazine and a 2,4-diaminopyrimidine derivative. The structures provide insight into the interactions formed by new molecular entities in the enzyme active site with ligands that represent lead compounds for structure-based inhibitor development and to support early-stage drug discovery.

PubMed: 21123874
DOI: 10.1107/S0907444910040886

Experimental method

X-RAY DIFFRACTION (1.1 Å)