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 5 Unique | |||||
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ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
NDP Query on NDP | F [auth A], L [auth B], Q [auth C], X [auth D] | NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE C21 H30 N7 O17 P3 ACFIXJIJDZMPPO-NNYOXOHSSA-N | |||
2CY Query on 2CY | E [auth A], K [auth B], P [auth C], W [auth D] | 5-[3-(3-fluorophenoxy)propoxy]quinazoline-2,4-diamine C17 H17 F N4 O2 WYNJMQXBACXTGZ-UHFFFAOYSA-N | |||
PO4 Query on PO4 | G [auth A], M [auth B], R [auth C], S [auth C] | PHOSPHATE ION O4 P NBIIXXVUZAFLBC-UHFFFAOYSA-K | |||
GOL Query on GOL | N [auth B], T [auth C] | GLYCEROL C3 H8 O3 PEDCQBHIVMGVHV-UHFFFAOYSA-N | |||
ACT Query on ACT | AA [auth D] BA [auth D] H [auth A] I [auth A] J [auth A] | ACETATE ION C2 H3 O2 QTBSBXVTEAMEQO-UHFFFAOYSA-M |
Length ( Å ) | Angle ( ˚ ) |
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a = 81.544 | α = 90 |
b = 165.936 | β = 113.41 |
c = 84.718 | γ = 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 |