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Decoys for Test Systems

There are 100 structures in each set. The first is the experimental crystal structure. The next 3 are close models, selected from our simulations. The remaining 96 are decoys, grouped into bins of 3 for each 1 Angstrom RMSD range from 9 upto 41. All of these have the highest surface complementarity scores for that range, again coming from our simulations (which also include an electrostatic binary filter). For clarification you may wish to look at this figure.

  1. Decoys for TRYPSIN (E.C.3.4.21.4) / AMYLOID BETA-PROTEIN PRECURSOR INHIBITOR DOMAIN (APPI)
  2. Decoys for ALPHA-CHYMOTRYPSINOGEN (EC 3.4.21.1) / HUMAN PANCREATIC SECRETORY TRYPSIN INHIBITOR
  3. Decoys for KALLIKREIN A (E.C.3.4.21.8) / BOVINE PANCREATIC TRYPSIN INHIBITOR
  4. Decoys for SUBTILISIN BPN' (E.C.3.4.21.14) / STREPTOMYCES SUBTILISIN INHIBITOR

  5. Decoys for EXTRACELLULAR DOMAIN OF TISSUE FACTOR / INHIBITORY FAB (5G9)
  6. Decoys for HUMANIZED ANTI-LYSOZYME FV / LYSOZYME
  7. Decoys for MONOCLONAL ANTIBODY FAB D44.1 / LYSOZYME
  8. Decoys for ANTI-LYSOZYME ANTIBODY HYHEL-63 / LYSOZYME
  9. Decoys for IGG1 FAB FRAGMENT / HORSE CYTOCHROME C

  10. Decoys for YEAST CYTOCHROME C PEROXIDASE (CCP) / YEAST ISO-1-CYTOCHROME C
  11. Decoys for BARNASE (G SPECIFIC ENDONUCLEASE) (E.C.3.1.27.-) / BARSTAR MUTANT (C40A,C82A)
  12. Decoys for RIBONUCLEASE INHIBITOR / RIBONUCLEASE A
  13. Decoys for ACETYLCHOLINESTERASE (E.C. 3.1.1.7) / FASCICULIN-II
  14. Decoys for V-1 NEF PROTEIN / WILD TYPE FYN SH3 DOMAIN
  15. Decoys for HUMAN URACIL-DEOXYRIBONUCLEIC ACID GLYCOSYLASE / PROTEIN INHIBITOR
  16. Decoys for RAS / RASGAP
  17. Decoys for HPT DOMAIN / CHEY not provided : we now think that the X-ray complex is not docked in the same way as the biologically active complex
  18. Decoys for BETA-LACTAMSE / BETA LACTAMASE INHIBITOR PROTEIN not provided (not public domain)