Ordered List of PDB Heterogens and Their PDB Codes

From this page you can access files containing 'CONECT' records for PDB heterogens taken from the PDB 'Het Group Dictionary' and atomic coordinate files from PDB taken from the file hetero.pdb created by Gerard J. Kleywegt. These files are provided here for use in constructing BMRB depositions containing data for ligands and non-standard amino acids. By locating a file for an appropiate ligand in these listings, the author of a BMRB deposition can insert the PDB code for the ligand in the deposition and then make use of the atom nomeenclature in the file when entering assigned chemical shifts or other data in their deposition. The files also are useful in creating topology or template files for structure determinations, for docking and homology modeling experiments.

The listings generated from the PDB file 'het_dictionary' contain 'CONECT' records only and not atomic coordinates. The atom nomenclature in these files may differ from that found in the original PDB coordinate file, but may include useful hydrogen atom nomenclature.

Files containing atomic coordinates for 1119 compounds have been generated from the hetero.pdb file kindly provided by Gerard Kleywegt. In these files, the coordinates for each molecule have been translated such their center of gravity is at the origin. all occupancies have been reset to 1.00 and all temperature factors to 20.0. Additional information about these compounds and files can be obtained from the Uppsala Software Factory

In each heterogen file links have been inserted to X-PLOR topology files available from the X-PLOR web site. These topology files have been created by Gerard Kleywegt.

PDB Heterogen Listings Derived from the PDB 'Het Group Dictionary'

Listed by compound name
Listed by PDB compound code


PDB Heterogen Listings Derived form the File: hetero.pdb

Heterogen Listings directly from the Uppsala Software Factory.
Listed by compound name
Listed by PDB compound code
Listed by the PDB code for the file from which the data was taken