TY - JOUR
T1 - Quantum mechanical modeling of aspartic proteinase interactions
T2 - Difference in binding of diastereomeric statine models
AU - Goldblum, Amiram
N1 - Funding Information:
A grant from the Hebrew University Research
PY - 1988/12/15
Y1 - 1988/12/15
N2 - Quantum mechanical calculations were carried out for the interaction of two diastereomeric model inhibitors of aspartic proteinases with a model for the active site, based on crystallographic coordinates of endothiapepsin. The model inhibitor is formamide N-(2-hydroxy 3-methyl propane) and the active site is represented by the full backbone and most of the side chains of the two partial sequences D32-T33-G34-S35 and D215-T216-G217-T218. Those calculations demonstrate that the best binding mode for this short inhibitor is consistent with the X-ray experiments and somewhat stronger with the inhibitor in a 2(S) configuration, compared to 2(R). Another binding mode is possible for this model inhibitor only in the 2(S)-configuration, and is weaker than the first.
AB - Quantum mechanical calculations were carried out for the interaction of two diastereomeric model inhibitors of aspartic proteinases with a model for the active site, based on crystallographic coordinates of endothiapepsin. The model inhibitor is formamide N-(2-hydroxy 3-methyl propane) and the active site is represented by the full backbone and most of the side chains of the two partial sequences D32-T33-G34-S35 and D215-T216-G217-T218. Those calculations demonstrate that the best binding mode for this short inhibitor is consistent with the X-ray experiments and somewhat stronger with the inhibitor in a 2(S) configuration, compared to 2(R). Another binding mode is possible for this model inhibitor only in the 2(S)-configuration, and is weaker than the first.
UR - http://www.scopus.com/inward/record.url?scp=0024271246&partnerID=8YFLogxK
U2 - 10.1016/S0006-291X(88)80270-5
DO - 10.1016/S0006-291X(88)80270-5
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C2 - 3060116
AN - SCOPUS:0024271246
SN - 0006-291X
VL - 157
SP - 450
EP - 456
JO - Biochemical and Biophysical Research Communications
JF - Biochemical and Biophysical Research Communications
IS - 2
ER -