3N86
crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 4
Total interactions analyzed 276
Total true interactions 60
Strongest Interaction Chains R-S
Int. Res. 67
Norm. En. per Res. -6.7562
Hub Node A(5)
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Weak Strong
Width of edge <-> No. of inter. res.
All Interactions
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Chains Hydro. Bond Ener. (kJ/mol) Elec. Ener. (kJ/mol) VDW. Ener. (kJ/mol) Tot. Stab. Ener. (kJ/mol) #int. res. # Short cont. #Hydr. int. #VDW pairs #salt bridges #Pot. fav. elec. int #Pot. unfav. elec. int int. res.
A-D 0.0 0.0 -0.0184 -0.0184 5 0 0 15 0 5 4
A-G -56.319 48.076 -297.83 -306.073 98 8 8 11529 0 18 36
A-J 0.0 0.0 -0.0224 -0.0224 5 0 0 14 0 5 4
A-K -45.3925 -156.9631 -156.039 -358.3946 64 11 1 5908 14 25 25
A-L -60.1513 -153.8082 -161.416 -375.3755 68 11 1 6228 12 27 27
B-C -65.7168 -168.8221 -162.108 -396.647 67 9 1 6205 13 25 26
B-E -51.3676 -158.47 -165.244 -375.0816 66 6 1 6178 15 25 25
B-F -62.8365 48.5406 -295.648 -309.9439 97 10 8 11421 0 18 33
B-G 0.0 0.0 -0.0262 -0.0262 5 0 0 19 0 5 4
B-K 0.0 0.0 -0.0196 -0.0196 5 0 0 14 0 5 4
C-E -55.4341 -191.9297 -179.2 -426.5638 70 11 1 6446 19 26 25
C-F 0.0 0.0 -0.0225 -0.0225 5 0 0 15 0 7 4
C-H -57.2267 48.4952 -276.143 -284.8745 98 7 8 11162 0 19 34
C-I 0.0 0.0 -0.021 -0.021 3 0 0 12 0 5 4
D-F -45.7939 -142.8997 -158.947 -347.6406 66 9 1 6037 12 25 26
D-G -52.2913 -151.9615 -166.293 -370.5458 66 6 1 5950 13 25 26
D-I -70.9596 50.6922 -314.414 -334.6814 97 11 8 11646 0 18 32
D-J 0.0 0.0 -0.0184 -0.0184 5 0 0 13 0 5 4
E-H 0.0 0.0 -0.0224 -0.0224 5 0 0 14 0 5 4
E-K -69.6044 50.9092 -313.619 -332.3142 98 10 8 11743 0 18 36
E-L 0.0 0.0 -0.0239 -0.0239 5 0 0 18 0 5 4
F-G -51.0753 -196.1168 -144.063 -391.2551 67 13 1 6492 16 26 27
F-I 0.0 0.0 -0.0202 -0.0202 3 0 0 13 0 4 4
G-K 0.0 1.1846 -0.018 1.1667 5 0 0 12 0 5 4
H-I -52.4473 -168.0698 -159.923 -380.4402 66 8 1 6240 14 25 27
H-J -84.7899 -187.3664 -168.905 -441.0612 69 14 1 6454 16 26 26
H-L 0.0 0.0 -0.0223 -0.0223 5 0 0 15 0 5 4
I-J -60.1106 -129.4627 -171.217 -360.7903 66 9 1 6211 15 28 25
J-L -64.2581 52.7749 -313.356 -324.8392 97 8 8 11722 0 19 34
K-L -47.6475 -130.0501 -153.746 -331.4435 66 11 1 6037 16 26 26
M-P 0.0 0.0 -0.0184 -0.0184 5 0 0 15 0 5 4
M-S -71.2679 46.9827 -299.209 -323.4941 99 8 8 11571 0 18 37
M-V 0.0 0.0 -0.0254 -0.0254 5 0 0 15 0 5 4
M-W -41.426 -163.013 -159.741 -364.18 66 8 1 5918 13 25 25
M-X -35.9752 -164.8924 -160.075 -360.9426 66 7 1 5949 13 26 26
N-O -66.908 -122.1051 -168.078 -357.0911 68 8 1 6236 13 25 26
N-Q -56.8776 -169.7983 -163.934 -390.6099 68 6 1 6254 16 27 25
N-R -57.6953 51.5233 -304.719 -310.891 95 12 8 11593 0 18 34
N-S 0.0 0.0 -0.0257 -0.0257 5 0 0 18 0 6 4
N-W 0.0 0.0 -0.0236 -0.0236 5 0 0 19 0 5 4
O-Q -53.2537 -164.9047 -154.17 -372.3285 67 9 1 6291 14 27 26
O-R 0.0 0.0 -0.0237 -0.0237 5 0 0 16 0 5 4
O-T -65.2429 55.1666 -310.932 -321.0083 98 14 8 11762 0 18 34
O-U 0.0 0.0 -0.0212 -0.0212 3 0 0 13 0 5 4
P-R -36.6278 -111.9653 -167.324 -315.9171 68 7 1 6133 11 26 26
P-S -49.3131 -160.1304 -174.373 -383.8165 66 8 1 6284 14 28 27
P-U -67.3809 51.65 -317.85 -333.5809 98 9 8 11736 0 18 32
P-V 0.0 0.0 -0.0251 -0.0251 5 0 0 17 0 5 4
Q-T 0.0 0.0 -0.022 -0.022 5 0 0 13 0 5 4
Q-W -80.1269 48.0353 -312.838 -344.9296 97 9 8 11758 0 18 38
Q-X 0.0 1.1288 -0.0233 1.1055 5 0 0 15 0 5 4
R-S -81.513 -198.8464 -172.306 -452.6654 67 13 1 6442 17 26 26
R-U 0.0 1.2646 -0.0199 1.2446 5 0 0 14 0 5 4
S-W 0.0 0.0 -0.0199 -0.0199 3 0 0 13 0 5 4
T-U -53.4587 -164.7603 -159.66 -377.8791 68 9 1 6212 13 25 27
T-V -61.7896 -146.3348 -169.653 -377.7773 68 8 1 6303 13 26 26
T-X 0.0 0.0 -0.0296 -0.0296 5 0 0 21 0 6 4
U-V -53.8234 -124.7871 -173.173 -351.7835 66 6 1 6203 15 29 25
V-X -79.5333 53.7691 -315.302 -341.0662 96 9 8 11712 0 19 34
W-X -53.4475 -110.2874 -154.066 -317.8009 65 10 1 5877 14 26 26