Table 1. N-sulfotransferase 1 and mutants docking energies and hydrogen bond distances.
| Enzyme/GAG System | Interacting atoms | Distance (Å) | ||
| NST amino acids | α-GlcN-(1→4)-GlcA or α-GlcN-(1→4)-GlcA | PAPS or PAP | ||
| NSTPAPSα-GlcN-(1→4)-GlcA | GlcN:NγH2a | PAPS:O1S | 1.8 | |
| GlcN:O6H6* | PAPS:O2′ | 2.1 | ||
| GlcN:O6B | PAPS:H2′ | 1.9 | ||
| Arg835:NHη22 | GlcN:O2B | 2.3 | ||
| His716: NHτ | GlcN:O4H4* | 2.2 | ||
| Lys833: NHΖ3 | PAPS:O5C | 2.0 | ||
| Lys614: NHΖ3 | PAPS:O5C | 1.9 | ||
| NST614APAPSα-GlcN-(1→4)-GlcA | His720: NHτ | GlcN:O6B | 2.1 | |
| His 716: NHτ | GlcN:O5 | 2.1 | ||
| Glu641:OE1 | GlcA:O3H3 | 1.9 | ||
| GlcN:O1H1 | PAPS O | 2.1 | ||
| Ser832:OHγ | GlcN:O4 | 2.2 | ||
| Ser832:OHγ | GlcN:O4H4* | 1.8 | ||
| Lys833: NHΖ3 | PAPS:O5C | 2.0 | ||
| NST716APAPSα-GlcN-(1→4)-GlcA | GlcN:O2H2 | PAPS:O | 2.2 | |
| GlcN: O3H3 | PAPS:O | 2.1 | ||
| Glu641:OE1 | GlcN:O6H6* | 1.7 | ||
| GlcN:O4H4* | PAPS:O | 2.1 | ||
| NST833APAPSα-GlcN-(1→4)-GlcA | GlcN:O6H6* | PAPS:O | 1.9 | |
| His716:NE2 | GlcN:O4H4* | 1.8 | ||
| His716:NE2 | GlcA:O3H3* | 2.3 | ||
| NSTPAPα-GlcNS-(1→4)-GlcA | Glu641:OE1 | GlcA:O4H4* | 2.0 | |
| Glu641:OE2 | GlcN:O2H2 | 2.4 | ||
| Lys614:HZ2 | PAP:O5C | 2.0 | ||
| NST614APAPα-GlcN-(1→4)-GlcA | Glu641:OE1 | GlcA:O6H6* | 2.1 | |
| Ser832:OG | GlcN:O4H4* | 1.9 | ||
| Glu641:OE2 | GlcN:O2H2 | 2.2 | ||
| NST716APAPα-GlcN-(1→4)-GlcA | Gln613:HE21 | GlcN:O4H4* | ||
| Arg835:HH22 | GlcA:O6A | 1.8 | ||
| Lys614:HZ3 | PAP:O5C | 1.8 | ||
| Glu641:OE1 | GlcA:H2 | 2.1 | ||
| His720:HE2 | GlcA:O6A | 2.2 | ||
| Ser832:HG | GlcA:O5/O1 | 1.8/1.7 | ||
| Glu614:OE1 | GlcA:O3H3* | 2.2 | ||
| NST833APAPα-GlcN-(1→4)-GlcA | Glu641:OE1 | GlcN:O6H6* | 2.3 | |
| Glu641:OE1 | GlcN:O4H4* | 2.2 | ||
| Cys828:O | GlcA:O1H1 | 2.2 | ||
*
see Fig. S7 for atom labels.