Structural 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.
Experimental Data Snapshot
Starting Model: experimental
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Entity ID: 1 | |||||
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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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Ligands 3 Unique | |||||
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ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
1CY Query on 1CY | E [auth A], K [auth B], Q [auth C], U [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 | F [auth A] G [auth A] L [auth B] M [auth B] R [auth C] | PHOSPHATE ION O4 P NBIIXXVUZAFLBC-UHFFFAOYSA-K | |||
ACT Query on ACT | H [auth A] I [auth A] J [auth A] N [auth B] O [auth B] | ACETATE ION C2 H3 O2 QTBSBXVTEAMEQO-UHFFFAOYSA-M |
Length ( Å ) | Angle ( ˚ ) |
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a = 81.436 | α = 90 |
b = 165.792 | β = 113.395 |
c = 84.767 | γ = 90 |
Software Name | Purpose |
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DENZO | data reduction |
SCALEPACK | data scaling |
CNS | refinement |
PDB_EXTRACT | data extraction |
HKL-2000 | data collection |
HKL-2000 | data reduction |
AMoRE | phasing |