Table 3 Table of interactions of LAL036 derived analogs and Sec61 protein.
Analog | Van der Waals | Conventional Hydrogen Bond | Carbon Hydrogen Bond | Pi-Sigma | Amide-Pi Stacked | Alkyl and Pi-Alkyl | Pi-Sulfur | |||
|---|---|---|---|---|---|---|---|---|---|---|
LAL036 | Phe62 Ser82 Leu89 | Ile123 Tyr131 Ile183 | Asn300 Ile304 Met307 | Thr86 (with nitrogen in fused-pyridine structure) | ----- | Val85 | ----- | Ile68 Leu69 Val130 Ile179 | Ile292 Ala296 Val303 | Met65 |
WM038 (Top 1) | Phe62 Met65 Leu69 | Ser82 Thr86 Leu89 | Ile90 Tyr131 Ile179 | Gln127 (with sulfonamide oxygen atom) | Asn300 | Val85 | Gly126 | Ile68 Val85 Ile123 | Val130 Ile292 Ala296 | ----- |
WM039 (Top 2) | Phe62 Leu69 Ser82 Leu89 | Ile90 Ile123 Gly126 | Gln127 Tyr131 Asn300 | Thr86 (with nitrogen in fused-pyridine structure) | ----- | Val85 Ala296 | ----- | Ile68 Ile292 | Val130 | Met65 |
WM041 (Top 3) | Phe62 Met65 Leu69 | Ser82 Thr86 Leu93 | Ile123 Tyr131 Leu293 | Gln127 (with sulfonamide oxygen atom) | Asn300 | Val85 Ile90 | Gly126 | Ile68 Leu89 Val130 | Ile179 Ile292 Ala296 | ----- |
JGL034 (Top 5) | Phe62 Met65 Leu69 | Thr86 Leu89 Gly126 | Tyr131 Ile179 Ile292 | Gln127 (with the carbonyl head group and the sulfonamide oxygen atom) Ser82 (with carbonyl head group) | Asn300 | Val85 Ile90 | ----- | Ile68 Ile123 | Val130 Ala296 | ----- |
