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Induced fit docking, using the crystallographic structures of the target enzymes, indicated that these rhodanine derivatives bind to the ATPase domain of gyrB and ParE subunits on DNA gyrase and Topo IV, respectively.
To explain the role of profalcipain-2 motifs in enzyme inhibition, we modeled the structure of the target falcipain-2 using the crystallographic structures of several papain-family cysteine proteases as templates.
The theoretical scattering paths that were used to produce the models of the FT-EXAFS spectra were calculated in FEFF 8.2 using atomic coordinates derived from Crystal Maker for 7 Å-diameter β-HgS, α-HgS, and α-Hg(0) using the crystallographic structures determined by Wyckoff, Auvrey and Genet, and Barrett et al., respectively.
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The observations are interpreted using the crystallographic structure of scheelite.
3D structure models of the Aotus αβ TCR 24112 HLA-DRβ1*0403 and Aotus αβ TCR 24112 HLA-DRβ1*0422 molecular complexes was generated by using the crystallographic structure of the human αβ TCR HA1.7 HA peptide HLA-DR4 (DRA*0101 and DRβ1*0401) as molecular tempeptide HLA-DR4: 1J8H) [20].
guyanensis was generated using the crystallographic structure of the bovine protein (PDB 1z2B) as template [ 28].
We cloned and sequenced the β -tubulin gene of Leishmania (Viannia) guyanensis and established the theoretical 3D model of the protein, using the crystallographic structure of the bovine protein as template.
To investigate the interactions of the putative targets with the catalytic cleft, we modelled the different PCSKs with the program Modeller 9v7 using the crystallographic structure of FURIN as template (PDB ID: 1P8J[ 1P8J[
To determine how amino acid differences can influence the tri-dimensional structure of the cystatins, the structures of the TuCPI-1, -3, -7, and −13 proteins, representatives of each group, were modelled using the crystallographic structure of the cystatins from chicken egg (1YVBI), soft tick (3L0R), and human cystatin F (2CH9).
Gathering of Data We used the crystallographic structures of the 40S ribosome subunit (PDB 3U5F and 3U5G) as well as the eIF3 subunit domains described in the main text (the eIF3a/eIF3c PCI heterodimer, the eIF3b β propeller, and the eIF3b-CTD/eIF3i/eIF3g-NTD complex).
Twinned martensite structures were calculated using the crystallographic theory of martensite.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com