1TNI
PREDICTION OF NOVEL SERINE PROTEASE INHIBITORS
Summary for 1TNI
| Entry DOI | 10.2210/pdb1tni/pdb |
| Descriptor | TRYPSIN, CALCIUM ION, 4-PHENYLBUTYLAMINE, ... (4 entities in total) |
| Functional Keywords | serine proteinase, trypsin, inhibitor - phenylbutylamine, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor |
| Biological source | Bos taurus (cattle) |
| Total number of polymer chains | 1 |
| Total formula weight | 24202.26 |
| Authors | Kurinov, I.,Harrison, R.W. (deposition date: 1994-07-21, release date: 1994-11-30, Last modification date: 2018-07-11) |
| Primary citation | Kurinov, I.V.,Harrison, R.W. Prediction of new serine proteinase inhibitors. Nat.Struct.Biol., 1:735-743, 1994 Cited by PubMed Abstract: We describe here the use of a rapid computational method to predict the relative binding strengths of a series of small-molecule ligands for the serine proteinase trypsin. Flexible molecular models of the ligands were docked to the proteinase using an all-atom potential set, without cutoff limits for the non-bonded and electrostatic energies. The binding-strength calculation is done directly in terms of a molecular mechanics potential. The binding of eighteen different compounds, including non-binding controls, has been successfully predicted. The measured Ki is correlated with the predicted energy. The correctness of the theoretical calculations is demonstrated with both kinetics measurements and X-ray structure determination of six enzyme-inhibitor complexes. PubMed: 7634078DOI: 10.1038/nsb1094-735 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.9 Å) |
Structure validation
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