Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-0769
Singh, A.K., Brown, D.G.To be published.
Experimental Data Snapshot
Starting Model: experimental
View more details
Entity ID: 1 | |||||
---|---|---|---|---|---|
Molecule | Chains | Sequence Length | Organism | Details | Image |
Phosphodiesterase | 360 | Trypanosoma brucei | Mutation(s): 0  Gene Names: PDEB1 EC: 3.1.4 | ||
UniProt | |||||
Find proteins for Q8WQX9 (Trypanosoma brucei) Explore Q8WQX9  Go to UniProtKB:  Q8WQX9 | |||||
Entity Groups   | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Group | Q8WQX9 | ||||
Sequence AnnotationsExpand | |||||
|
Ligands 7 Unique | |||||
---|---|---|---|---|---|
ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
J2E (Subject of Investigation/LOI) Query on J2E | U [auth B] | 1-cycloheptyl-3-[3-(cyclopentyloxy)-4-methoxyphenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one C24 H34 N2 O3 MDEBQDIFTFRECC-UHFFFAOYSA-N | |||
PEG Query on PEG | T [auth B] | DI(HYDROXYETHYL)ETHER C4 H10 O3 MTHSVFCYNBDYFN-UHFFFAOYSA-N | |||
GOL Query on GOL | J [auth A] K [auth A] L [auth A] P [auth B] Q [auth B] | GLYCEROL C3 H8 O3 PEDCQBHIVMGVHV-UHFFFAOYSA-N | |||
ZN Query on ZN | C [auth A], M [auth B] | ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N | |||
GAI Query on GAI | H [auth A], I [auth A], O [auth B] | GUANIDINE C H5 N3 ZRALSGWEFCBTJO-UHFFFAOYSA-N | |||
FMT Query on FMT | E [auth A], F [auth A], G [auth A] | FORMIC ACID C H2 O2 BDAGIHXWWSANSR-UHFFFAOYSA-N | |||
MG Query on MG | D [auth A], N [auth B] | MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N |
Length ( Å ) | Angle ( ˚ ) |
---|---|
a = 115.621 | α = 90 |
b = 115.344 | β = 108.32 |
c = 68.585 | γ = 90 |
Software Name | Purpose |
---|---|
REFMAC | refinement |
XDS | data reduction |
autoPROC | data scaling |
PHASER | phasing |
Coot | model building |
Funding Organization | Location | Grant Number |
---|---|---|
European Union | 602666 |