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23 <title>Structure Chooser</title>
28 <strong>Structure Chooser Dialog Box</strong>
32 The Structure Chooser allows you to select
33 3D structures to view for the currently selected set of
34 sequences. It is opened by selecting the <strong>"3D
35 Structure Data..."</strong> option from the Sequence ID panel's
36 <a href="../menus/popupMenu.html">pop-up menu</a>. <br/>
37 <img src="3dstructuredata_popupmenu.png" alt="pop-up menu"/>
43 <li>Automatic discovery, retrieval and association of PDB
44 entries for sequences</li>
45 <li>Exploration of meta-data for available 3D structures</li>
46 <li>Automatic selection of the 'best structure' to display for
48 <li>Manual association of PDB entries by entering a PDB Id</li>
49 <li>Association of structure data from a local file (in mmCIF
53 <strong>Selecting and Viewing Structures</strong>
55 <p>The drop-down menu offers different options for structure
56 discovery; the 'Cached' view is shown automatically if existing
57 structure data has been imported for the selected sequences, and if
58 none is available, the import PDB/mmCIF file options are shown.</p>
60 Once one or more structures have been selected, pressing the <strong>View</strong>
61 or <strong>Add</strong> button will import them <a
62 href="viewingpdbs.html#afterviewbutton">a new or existing
63 structure view</a>. When multiple views are available, use the
64 drop-down menu to pick the target viewer for the structures.
67 <strong>Automated discovery of structure data</strong>
70 After selecting "3D Structure Data ..", Jalview queries the PDB via
71 the PDBe SOLR Rest API provided by EMBL-EBI to discover PDB IDs
72 associated with the sequence. It does this based on the sequence's
73 ID string, and any other associated database IDs. <br />
75 Since Jalview 2.11.2, you can also <a href="#3dbeaconssearch">initiate a search
76 of the 3D-Beacons Network</a>.
79 <strong><a name="cachedstructview">Viewing existing
80 structures for your sequences</a></strong>
83 If you have already loaded 3D structure data for the selected
84 sequences, the structure chooser will first open with the <strong>Cached
85 Structures View</strong>. This view shows associations between each
86 sequence, and chains for 3D structure files already in memory. If
87 you want to download additional structures, select one of the other
88 options from the drop down menu.
91 <strong>Selection of the best structure for each sequence</strong>
93 <p>Jalview can automatically select the best structures according
94 to meta-data provided by the PDB. For alignments with no existing
95 structure data, the 'PDBe Best Quality' structure for each sequence will
96 by default be selected, but clicking on the drop down menu allows
97 other criteria to be chosen, including Resolution (only defined for
98 X-Ray structures), Highest Protein Chain etc. When 'Invert' is
99 selected, structures are selected in reverse order for the current
100 criteria (e.g. worst quality rather than best).</p>
103 <img src="schooser_main.png" style="width: 499px; height: 437px;">
104 <!-- <p><img src="schooser_config.png" style="width: 463px; height: 369px; ">
105 <p><img src="schooser_drop-down.png" style="width: 464px; height: 368px; ">
106 <p><img src="schooser_enter-id.png" style="width: 467px; height: 373px; ">
107 <p><img src="schooser_from-file.png" style="width: 468px; height: 370px; ">
108 <p><img src="schooser_cached.png"> -->
109 <br>The screenshot above shows the Structure Chooser displayed after
110 selecting all the sequences in the Jalview example project. If no
111 structures were auto-discovered, options for manually associating
112 PDB records will be shown (see below).
115 <strong><a name="3dbeaconssearch">3D-Beacons Network Search</a></strong>
118 To initiate a search of the 3D-Beacons Network—which searches
119 across experimentally determined and predicted structure models from
120 several resources including PDBe, AlphaFold DB, SWISS-MODEL, PED, SASDB, Genome3D and
121 PDBe-KB—click on the <strong>3D-Beacons Search</strong> button at the top of the
122 Structure Chooser window.
124 <img src="3dbeacons_button.png"/>
126 The 3D-Beacons Network search requires UniProt references and Jalview will ask
127 to attempt to fetch these references for the selected sequences.
128 UniProt references might not always be found in which case you can revert to the PDB
131 <img src="3dbeacons_structurechooser.png"/>
133 If structures are found through the 3D-Beacons network you can filter which structures
134 are shown using the drop-down filter at the top of the Structure Chooser window.
136 You can view information about each related model, such as the resource providing
137 each model, in the columns displayed. You can sort the list of models by clicking on
140 Select and view the structures in the usual way using the <a href="viewingpdbs.html#afterviewbutton">open structure options</a> at
141 the bottom of the Structure Chooser window.
145 <strong>Exploration of meta-data for available structures</strong>
147 <p>Information on each structure available is displayed in columns
148 in the dialog box. By default, only the title, resolution and PDB
149 identifier are shown, but many more are provided by the PDBe. To
150 configure which ones are displayed, select the 'Configure Displayed
151 Columns' tab and tick the columns which you want to see.</p>
153 <img src="schooser_enter-id.png"
154 style="width: 464px; height: 173px;">
156 <strong>Manual selection/association of PDB files with
159 <p>To manually associate PDB files with a sequence, select 'From
160 File', or 'Enter PDB Id' from the drop-down menu:
162 <li><strong>From File</strong> - allows you to load a PDB file
163 from the local machine or network and associate it with the
164 selected sequence. PDB files associated in this way will also be
165 saved in the <a href="jalarchive.html">Jalview Archive file</a>.<br></li>
166 <li><strong>Enter PDB Id</strong> - allows you specify a PDB ID
167 for your sequence. The PDB Rest API, provided by EMBL-EBI, is used
168 to validate and fetch structure data.<br></li>
172 <em>The Structure Chooser interface was introduced in Jalview