Brand  (β version)

PDB ID: 6GXQ

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Ligands
Code Name Style Show Link
MG Magnesium ion PoSSuM
ZN Zinc ion PoSSuM
GAI Guanidine PoSSuM
FFZ 3-[5-[(4ar,8as)-4-oxidanylidene-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-N-(phenylmethyl)prop-2-ynamide PoSSuM
GOL Glycerol PoSSuM
Non-standard Residues
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Structure summary

Code : 6GXQ   PDBj   RCSB PDB   PDBe
Header : HYDROLASE
Title : Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1335
Release Data : 2019-07-10
Compound :
mol_id molecule chains
1 Phosphodiesterase A,B
ec: 3.1.4.-
other_details: residues 565-918
Source :
mol_id organism_scientific expression_system
1 Trypanosoma brucei  (taxid:5691) Escherichia coli BL21(DE3)  (taxid:469008)
gene: PDEB1
expression_system_variant: codon plus
expression_system_vector_type: Plasmid
expression_system_plasmid: pET28a
Authors : Singh, A.K., Brown, D.G.
Keywords : Parasitic phosphodiesterase, hydrolase, African trypanosomiasis, sleeping sickness
Exp. method : X-RAY DIFFRACTION ( 1.96 Å )
Citation :

Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).

de Heuvel, E.,Singh, A.K.,Boronat, P.  et al.
(2019)  Bioorg.Med.Chem.  27 : 4013 - 4029

PubMed: 31378593
DOI: 10.1016/j.bmc.2019.06.026

Reaction

Chain : A, B
UniProt : Q8WQX9 (Q8WQX9_9TRYP)
Reaction : -
Cofactor: Evidence: Note:
a divalent metal cation ECO:0000256 | RuleBase:RU363067
Binds 2 divalent metal cations per subunit. Site 1 may preferentially bind zinc ions, while site 2 has a preference for magnesium and/or manganese ions.