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.