TABLE 3.
Interactions between pNCS and YopH along correct docking pathways (blue line or Pathway I and yellow line or Pathway II in the inset of Fig. 4)
| 0.7 Å (I) | 2.7 Å (I) | 3.5 Å (I) | 4.3 Å (I) | 5.5 Å (II) | 6.7 Å (II) |
|---|---|---|---|---|---|
| C403-SG:OS2;3.51* | C403-SG:OS4;3.44 | R404-NH2:OS1;3.87 | R404-NH2:OS3;3.47 | R404-NH1:OS2;2.87 | R230-NH2:OS2;3.38 |
| C403-SG∷OS3;3.62 | Q446-NE2:OS2;2.93 | R404-NH2:OS3;2.97 | R404-NE:OS3;2.86 | R404-NH2:OS2;3.39 | R230-NH2:OS3;3.20 |
| C403-SG:OS4;3.32 | Q446-OE1:OS2:3.78 | R404-NE:OS4;2.82 | R404-NH2:OS2;2.91 | Q446-NE2:OS1;3.15 | Q446-NE2:OS1;3.62 |
| R409-NH2:OS2;2.98 | D356-OD2:OS4:3.53 | R404-NH2:OS4;3.82 | Q357-NE2:OS2;3.70 | Q446-OE1:OS1;3.97 | Q446-NE2:OH;3.85 |
| R409-NE:OS2;3.82 | D356-OD1:OS4;3.61 | R404-NH2:OH;3.31 | Q357-NE2:OS4;3.12 | Q357-OE1:OH;3.97 | Q357-OE1:OH;3.8 |
| R409-NE:OS4;3.05 | D356-OD2:OS1;3.25 | D356-OD1:OH;3.01 | Q446-NE2:OS4;2.87 | Q357-NE2:OH;3.40 | R205-NH1:ON2;3.37 |
| R409-NH2:OS4;3.84 | D356-OD1:OS3;2.95 | Q357-NE2:OH;3.81 | Q446-OE1:OS4;3.36 | R205-NH2:ON2;2.98 | R205-NH1:ON1;3.50 |
| R409-NH:OS4;3.16 | D356-OD2:OS3;3.26 | D356-OD1:OS2;3.46 | R205-NH2:ON1;3.46 | ||
| R404-NH1:OH;3.33 | D356-OD1:OH;3.92 | D356-OD1:OS3;3.29 | |||
| R404-NH:OS2;3.40 | D356-OD2:OH;2.71 | Q446-NE2:ON2;3.41 | |||
| A405-NH:OS2;3.06 | R404-NH1:OH;3.14 | A405-NH:OS3;3.95 | |||
| V407-NH:OS3;3.34 | A405-NH:OS1;3.84 | ||||
| G406-NH:OS3;3.51 | |||||
| G408-NH:OS3;3.03 | |||||
| G408-NH:OS4;3.69 |
Interactions between two groups within 4.0 Å are shown. OS2, OS3, and OS4 are the nonbridging oxygens of the sulphate group of pNCS. OS1 is the bridging oxygen. OH is the hydroxyl group of pNCS. ON1 and ON2 are the oxygens of the nitro group of pNCS. Residue and atom names are those used in CHARMM.
*
Distances are in Å.