H-bonding centers in JNK3 and docked molecules and energies of H-bonds between the indicated centers for the best predicted docking poses
| Compound | Number of H-Bonds | Ligand | JNK3 Residues | Energy | ||
|---|---|---|---|---|---|---|
| Center | Type | Center | Type | |||
| kcal/mol | ||||||
| Active | ||||||
| IQ-1 | 2 | Oxime nitrogen | A | NH2 group of Asn152 side chain | D | 1.11 |
| Oxime OH | D | Backbone C=O of Ile70 | A | 3.52 | ||
| IQ-2 | 1 | Protonated C=O in acetyl | D | C=O of Asn194 side chain | A | 3.88 |
| IQ-3 | 2 | NH in protonated heterocycle | D | C=O of Gln155 side chain | A | 1.39 |
| Oxime nitrogen and oxygen | A | NH2 group of Asn152 side chain | D | 3.08 | ||
| IQ-4 | 1 | Oxime oxygen | A | NH2 group of Asn152 side chain | D | 1.13 |
| IQ-5 | 3 | Oxime nitrogen and oxygen | A | Protonated amino group of Lys93 side chain | D | 4.70 |
| NH in protonated heterocycle | D | OH of Ser193 | D | 1.82 | ||
| Methoxy oxygen | A | Amino group of Asn152 side chain | D | 0.49 | ||
| IQ-6 | 2 | Protonated C=O of acyl oxime | D | C=O of Gln155side chain | A | 5.87 |
| NH in protonated heterocycle | D | Backbone C=O of Ile70 | A | 0.69 | ||
| IQ-7 | 2 | Terminal NH2 group | D | C=O of Gln155 side chain | A | 5.68 |
| NH in protonated heterocycle | D | Backbone C=O of Ile70 | A | 0.25 | ||
| Inactive | ||||||
| IQ-8 | 2 | Protonated C=O group | D | C=O of Asn194 side chain | A | 0.26 |
| Two nitrogen atoms of hydrazone moiety | A | Protonated amino group of Lys93 side chain | D | 0.74 | ||
| IQ-9 | 2 | Terminal NH2 group | D | Backbone C=O of Gly76 | A | 1.10 |
| NH in protonated heterocycle | D | C=O of Gln155 side chain | A | 1.53 | ||
| IQ-10 | 2 | C=O group and imine nitrogen of hydrazone moiety | A | NH2 group of Asn152 side chain | D | 0.37 |
| NH in hydrazone moiety | D | Backbone C=O of Ser72 | A | 0.50 | ||
| IQ-11 | 2 | C=O group and NH in hydrazone moiety | A | Protonated amino group of Lys93 side chain | D | 2.55 |
| NH in protonated heterocycle | D | Backbone C=O of Ser72 | A | 0.21 | ||
| IQ-13 | 1 | Furan oxygen | A | Protonated NH2 group of Lys93 side chain (D | D | 2.49 |
| IQ-15 | 2 | C=O group | A | Protonated NH2 group of Lys93 side chain | D | 2.33 |
| NH in protonated heterocycle | D | Backbone C=O of Ile70 | A | 0.70 | ||
| IQ-16 | 0 | |||||
| IQ-17 | 0 | |||||
| IQ-18 | 1 | Protonated C=O | D | Backbone C=O of Met149 | A | 1.56 |
D, donor; A, acceptor.