Biological Receptor Maps. 2 Steric Maps of Benzoate Antibody and Carbonic Anhydrase
- 1 January 1984
- journal article
- research article
- Published by Wiley in Quantitative Structure-Activity Relationships
- Vol. 3 (2) , 47-51
- https://doi.org/10.1002/qsar.19840030203
Abstract
SIBIS calculations for hapten‐antibody interactions (i.e., substituted benzoates in the anti‐p‐(p′‐azophenylazo)benzoate system) and sulfonamide binding to carbonic anhydrase are reported. The antibody active site steric map, supported by an excellent QSAR (n = 18, r = 0.99, s = 0.17, F = 156.25), demonstrates that the receptor consists of two regions with distinct steric features: one region exhibits stringent steric requirements and the other one is lax. The steric map of the carbonic anhydrase receptor (based on a very good correlation, n = 33, R = 0.96, s = 0.35, F = 126.64) is confirmed by pattern recognition calculations, and shows that the binding of sulfonamides depends mainly on steric effects.Keywords
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