HIC-Update: Release 9.1 @ 2005-01-28 ==> 5,384 compounds

Gerard DVD Kleywegt gerard at xray.bmc.uu.se
Fri Jan 28 18:59:22 EST 2005


Dear structural(-ly interested) biologist !


HIC-Up, the Hetero-compound Information Centre - Uppsala, has been updated and 
now contains information on 5,384 (up from 4,968) hetero-entities (see 
http://xray.bmc.uu.se/hicup/release.html for details).

HIC-Up is also available for local mirroring (follow the instructions in 
http://xray.bmc.uu.se/hicup/mirror.html). You can also download a single PDB 
file (ftp://xray.bmc.uu.se/pub/gerard/extras/hetero/hetero.pdb) that contains 
coordinates for all the compounds.

The URL for HIC-Up is:                http://xray.bmc.uu.se/hicup

The following changes and improvements have been implemented compared to the 
previous release (8.2):

1. The most significant change is that from this version on, the "ideal" 
ChemPDB coordinates (generated with CORINA) are used for dictionary generation 
etc. (when they exist). Many thanks to Dimitris Dimitropoulos and Kim Henrick 
of MSD/EBI for making these available ! Hopefully this avoids a lot of 
problems with missing atoms and inaccurate coordinates (and, hence, 
dictionaries).

2. Added 2D structure drawing from MSD ChemPDB

3. For parent PDB entry, added links to OCA, IMB-Jena and PDBREPORT

4. Added links to MSDsite for every entry

5. Added links to PDB-Ligand for every entry

6. Atom names that have an embedded space (e.g., " N A") are modified so that 
the space is replace by an _underscore_ (e.g., " N_A")

7. A bug in the writing of renumbered atom serial numbers has been fixed (this 
affected 334 compounds in the previous release, but is unlikely to have hurt 
anyone except the person who reported the problem)

8. Updated links for PDBsum to point to new site at the EBI

For an example of the new HIC-Up pages, see the page for retinoic acid, REA, 
at URL http://xray.bmc.uu.se/hicup/REA


--dvd

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                         Gerard J.  Kleywegt
     [Research Fellow of the Royal  Swedish Academy of Sciences]
Dept. of Cell & Molecular Biology  University of Uppsala
                 Biomedical Centre  Box 596
                 SE-751 24 Uppsala  SWEDEN

     http://xray.bmc.uu.se/gerard/  mailto:gerard at xray.bmc.uu.se
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