Download MendeleyStructural basis of antifolate inhibition of Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase
Chitnumsub, P., Yuvaniyama, J., Vilaivan, T., Vanichtanankul, J., Kamchonwongpaisan, S., Yuthavong, Y.To be published.
3IRN
Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase COMPLEXED WITH NADPH AND Cycloguanil
- PDB DOI: https://doi.org/10.2210/pdb3IRN/pdb
- Classification: OXIDOREDUCTASE, TRANSFERASE
- Organism(s): Trypanosoma cruzi
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2009-08-24 Released: 2010-07-28
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.60 ?
- R-Value Free: 0.299
- R-Value Work: 0.230
Starting Model: experimental
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This is version 1.4 of the entry. See complete history.
Literature
To be published.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Bifunctional dihydrofolate reductase-thymidylate synthase | 521 | Trypanosoma cruzi | Mutation(s): 0 EC: 1.5.1.3 (PDB Primary Data), 2.1.1.45 (PDB Primary Data) |  | |
UniProt | |||||
Find proteins for Q27793 (Trypanosoma cruzi) Explore Q27793 Go to UniProtKB: Q27793 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q27793 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| NDP Query on NDP | F [auth A], J [auth B], L [auth C], O [auth D] | NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE C21 H30 N7 O17 P3 ACFIXJIJDZMPPO-NNYOXOHSSA-N |  | ||
| 1CY Query on 1CY | E [auth A], I [auth B], K [auth C], N [auth D] | 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine C11 H14 Cl N5 QMNFFXRFOJIOKZ-UHFFFAOYSA-N |  | ||
| PO4 Query on PO4 | G [auth A], H [auth A], M [auth C], P [auth D] | PHOSPHATE ION O4 P NBIIXXVUZAFLBC-UHFFFAOYSA-K |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.60 ?
- R-Value Free: 0.299
- R-Value Work: 0.230
- Space Group: P 1 21 1
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 81.345 | ¦Á = 90 |
| b = 165.593 | ¦Â = 113.361 |
| c = 84.848 | ¦Ă = 90 |
| Software Name | Purpose |
|---|---|
| DENZO | data reduction |
| SCALEPACK | data scaling |
| CNS | refinement |
| PDB_EXTRACT | data extraction |
| HKL-2000 | data collection |
| HKL-2000 | data reduction |
| AMoRE | phasing |
Entry History
Deposition Data
- Released Date: 2010-07-28 Deposition Author(s): Chitnumsub, P., Yuvaniyama, J., Yuthavong, Y.
Revision History (Full details and data files)
- Version 1.0: 2010-07-28
Type: Initial release - Version 1.1: 2011-07-13
Changes: Version format compliance - Version 1.2: 2017-11-01
Changes: Refinement description - Version 1.3: 2018-04-04
Changes: Data collection - Version 1.4: 2023-09-06
Changes: Data collection, Database references, Derived calculations, Refinement description
