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For example, protein structure/activity data annotations and images may be kept in paper lab notebooks, manuscripts might be stored electronically in Portable Document Format (PDF), and molecular structure coordinate files may be stored on a hard disk to be viewed and analyzed in graphical molecular viewers, to name a few.
The user can download (i) structure coordinate files and (ii) topological and charges distribution maps images from the T-cell receptor-interacting surface of pMHC-I complexes.
The PepBind database also maintains a repository of structure coordinate files, PDBML [27] data files and protein peptide interaction files generated by PICI tool.
This tool parses the structure coordinate files, removes the hetero atoms and water molecules, and predicts the interaction based on coordinate distance between atoms of amino acid residues of small peptide and the protein.
The complex of CAIX and 1 was modeled by aligning the existing crystal structures of the CAIX catalytic domain (PDB code 3IAI [ 42]) with the CAII- 1 complex (PDB code 4MDG [ 7]) using PyMOL version 1.2 [ 43]. Preparation of structure coordinate files for further calculations was performed as described before for CAII [ 27].
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The ligand docking simulations were conducted using the RXRα crystal structure coordinates from 3FUG PDB.
For example, fpocket is a widely used and freely available software that employs geometric alpha shape theory to detect cavities in protein structure coordinates [8].
All four systems also display this geometrical structure, coordinating the oscillations of one or two variables of the oscillator.
Protein structure coordinates for DDX3X (2I4I), DDX4 (2DDX53 DDX47, DDX47, EIF4A and Exportin-1 (CRM-1) were obtained from RCSB PDB [21].
Using a simple, original, nonlinear method based on return maps, we previously found a geometrical deterministic structure coordinating such fluctuations in populations of various cell types.
The model M ≡ (X, { α i } ) includes the structure coordinates X and additional parameters { α i }.
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