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We also modelled structures of the TMDs of the FSHR and LH receptor (LHR) in their active and inactive conformations.
The crystal structure of the extracellular loop 1 (ECL1) of the human smoothened receptor (Table 1) was used to predict the structure of the ECL1 of the three modelled structures of the TSHR TMD (Table 1).
The modelled structures of the three proteins show the well-known TRX fold.
In silico analysis of these genes as well as modelled structures of the putative BBP proteins are presented.
Modelled structures of mortalin, Bcl-2 and Bcl-xL were used to perform docking analysis with each other.
We have previously shown that mds can provide good agreement between modelled structures of ovine PrP and those derived by experimental studies [ 26].
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Sequence alignment and structural superimposition of a modelled structure of DUF1572 (UniProt: Q5L211_GEOKA) with YfiT from Bacillus subtilis (PDB ID: 1RXQ [ 35]) as template, reveals the conservation of histidine residues that can potentially coordinate a metal-ion (Fig. 5a).
d, Comparison of the active sites in the crystal structure of AthDHAD and the modelled structure of AstD.
The modelled structure of the Bgl1 predicts the 8 barrel type structure with deep and narrow active site, whereas, Bgl3 shows the 8 barrel and 6 sandwich structure with shallow and open active site.
Based on the structure of its donor substrate, UDP-N-acetyl-glucosamine, as well as the modelled structure of the bacterial chitin synthase NodC, we designed a novel scaffold which was then further optimized into a series of chitin synthase inhibitors.
Furthermore and similarly to the structure of the TMD_I, the hydrogen bond network connecting Asp4602.50 of the 455-NLxxxD-460 motif in TM2 with Met6376.48 of the 636-CMxP-639 motif in TM6 is not observed in the modelled structure of the TMD_In.
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