|
Table 2. Charge parameters for indole-3-glycerol phosphate (IGP)
Atom name |
Partial atomic charges |
C4 |
–0.145 |
C3 |
–0.145 |
C2 |
0.185 |
C1 |
–1.50E-02 |
C6 |
–0.145 |
C5 |
–0.145 |
C7 |
0.586 |
O72 |
–0.564 |
O71 |
–0.564 |
NH |
–0.415 |
C1' |
–1.50E-02 |
C2' |
0.566 |
C3' |
–0.115 |
C4' |
0.175 |
C5' |
–8.50E-02 |
O2' |
–0.594 |
O3T |
–0.664 |
O4T |
–0.664 |
O5' |
–0.475 |
P |
0.245 |
O3P |
–0.614 |
O1P |
–0.584 |
O2P |
–0.584 |
H6 |
0.115 |
H5 |
0.115 |
H4 |
0.115 |
H3 |
0.115 |
HN |
0.285 |
H1' |
3.50E-02 |
H1' |
3.50E-02 |
H3' |
3.50E-02 |
H3T |
0.385 |
H4' |
4.50E-02 |
H4T |
0.385 |
H5' |
5.50E-02 |
H5' |
5.50E-02 |
Charge parameters for the substrate, CdRP, 1-(o-carboxyphenylamino) 1-deoxyribulose 5-phosphate.