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Additionally, we determined the solution structure of ZF1 3 using 3D NMR spectroscopy (Fig. 1, PDB ID: 5Y0U).
Hence, ligands such as Atorvastatin (DB01076), Lovastatin (DB00227), Fluvastatin (DB01095), Simvastatin (DB00641), Pravastatin (DB00175), Rosuvastatin (DB01098) and Cerivastatin (DB00439) were docked with enzymes HMGCR isoform 1 (pdb: 1DQ8) and modeled HMGCR isoform 2 (gi|196049380).
(B) Human ATL1 dimers observed in crystal form 1 (PDB code: 3QNU, left, GDP-bound), form 2 (PDB code: 3QOF, middle, GDP-bound in the presence of inorganic phosphate), and form 3 (PDB code: 4IDO, right, GDP/AlF4-bound or GppNp-bound) are shown.
Diffraction datasets for both complexes were solved by molecular replacement and refined to 2.3 Å for PAM2-N and 1.4 Å for PAM2-C (Table 1; PDB codes 3KUI and 3KUJ).
Moreover, recently we have determined the structure of domain 1 (pdb code 3PIS) which superimposed well with the CrSPI-1 domain 1 of the complex and observed no conformational changes [57].
The stereochemical parameters for CKI-7 used in subsequent refinement were based on the conformation of the inhibitor found in the crystal structure of casein kinase 1 (PDB ID 2CSN) [25] in conjunction with values from the energy minimized conformation obtained from the molecular mechanics program MM2 [37], [37] implemented in CambridgeSoft Chem3D software.
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For comparison, using the same SiteMap settings as for AKAP-Lbc, we calculated Dscores of 0.90 and 0.66 for BRD4(1) (PDB code 3MXF) and BAZ2B (PDB code 3G0L), with pocket volumes of 125 and 109 Å.
Modeling by PHYRE (14) suggests that a structure of mouse Wdr36 is homologous to yeast actin interacting protein 1 (PDB-file: 1nr0) as the best hit between 14 different protein structures with a very low PHYRE E-value.
Specifically, TcmN Aro/Cyc (PDB: 3TVQ) is a polyketide aromatase/cyclase involved in the regiospecific cyclization of tetracenomycin, Hyp-1 (PDB: 3IE5) is involved in the formation of hypericin, while NCS (PDB: 2VQ5) is involved in the biosynthesis of (S -norcoclaurine.
A homology model for LIAS protein was generated using X-ray crystallographic structure of Thermosynechococcus elongatus BP-1 (PDB ID: 4U0P).
(B) Multiple structure alignments for bovine arrestin-1 (PDB ID: 1CF1, red ribbon), arrestin-2 (PDB ID: 1G4M, green ribbon), arrestin-3 (PDB ID: 3P2D, cyan ribbon), and arrestin-4 (PDB ID: 1SUJ, orange ribbon).
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