3N7A
crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 2
Total interactions analyzed 276
Total true interactions 72
Strongest Interaction Chains M-W
Int. Res. 70
Norm. En. per Res. -5.6206
Hub Node B(7)
Click on the Nodes or Edges in the network to see the details
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 1.0144 -0.0012 1.0132 4 0 0 3 0 5 4
A-G -51.9339 30.6232 -278.346 -299.6567 96 5 8 11052 0 18 29
A-J 0.0 0.0 -0.0014 -0.0014 2 0 0 4 0 5 4
A-K -41.8304 -117.1188 -163.111 -322.0603 64 7 2 6073 14 27 26
A-L -38.1739 -162.6173 -160.809 -361.6002 66 4 2 5960 12 25 26
B-C -41.1032 -124.3081 -152.998 -318.4093 66 3 2 5808 11 26 27
B-E -34.1262 -129.0116 182.507 19.3692 76 29 2 6173 14 26 28
B-F -56.3185 32.6366 -302.632 -326.3139 96 6 8 11473 0 18 29
B-G 0.0 0.0 -0.0012 -0.0012 2 0 0 3 0 5 4
B-I 0.0 0.0 504.671 504.671 13 26 0 287 0 0 0
B-J 0.0 0.0 -0.0429 -0.0429 3 0 0 5 0 0 0
B-K 0.0 0.0 125.143 125.143 6 6 0 60 0 5 4
C-E -28.2956 -121.304 -150.421 -300.0206 66 2 2 5861 12 26 27
C-F 0.0 0.0 -6.1277 -6.1277 10 0 0 88 0 5 4
C-H -41.6207 42.6723 -287.75 -286.6984 98 7 8 11303 0 18 29
C-I 0.0 1.0073 14.3258 15.3331 10 6 0 144 0 5 4
C-J 0.0 0.0 8.2545 8.2545 11 7 0 307 0 0 0
C-L 0.0 0.0 17.9963 17.9963 9 11 0 148 0 0 0
D-F -33.2336 -137.7029 -149.533 -320.4696 63 5 2 5585 11 24 25
D-G -39.7087 -132.9685 -155.081 -327.7582 68 5 2 5952 12 25 27
D-I -53.5267 29.3989 -295.152 -319.2798 96 9 8 11386 0 18 29
D-J 0.0 0.0 -0.0011 -0.0011 2 0 0 3 0 5 4
E-F 0.0 0.0 216.914 216.914 9 7 0 148 0 0 0
E-H 0.0 0.0 -0.0012 -0.0012 2 0 0 3 0 5 4
E-K -53.5933 38.6466 -47.6172 -62.5639 104 36 8 11868 0 18 29
E-L 0.0 0.0 -0.0136 -0.0136 5 0 0 8 0 5 4
F-G -37.2349 -155.4308 -157.563 -350.2287 67 2 2 6052 12 25 27
F-H 0.0 0.0 -0.0286 -0.0286 2 0 0 6 0 0 0
F-I 0.0 1.0064 -0.0036 1.0028 6 0 0 5 0 5 4
F-J 0.0 0.0 -0.6693 -0.6693 2 0 0 12 0 0 0
G-K 0.0 0.0 -0.0097 -0.0097 2 0 0 8 0 5 4
H-I -36.7002 -145.5872 -167.424 -349.7114 68 13 2 6362 11 27 27
H-J -59.1478 -167.1822 -150.528 -376.8579 68 5 2 5881 12 23 27
H-L 0.0 0.0 -4.3264 -4.3264 11 8 0 217 0 5 4
I-J -43.9417 -115.3577 -169.614 -328.9134 67 7 2 6484 12 28 27
J-L -56.9622 39.1414 -298.964 -316.7849 96 5 8 11473 0 18 30
K-L -40.7525 -135.7334 -163.919 -340.4048 66 5 2 6087 14 26 27
K-V 0.0 0.0 -0.0211 -0.0211 2 0 0 5 0 1 2
K-X 0.0 0.0 -1.1774 -1.1774 12 2 0 256 0 3 8
M-P 0.0 0.0 -0.0011 -0.0011 2 0 0 3 0 5 4
M-S -41.3624 40.6464 -295.191 -295.9069 97 6 8 11354 0 18 29
M-V 0.0 0.0 -4.3304 -4.3304 8 0 0 86 0 5 4
M-W -60.9885 -161.8791 -170.575 -393.4426 70 6 2 6225 12 28 26
M-X -44.4506 -143.8501 -158.61 -346.9107 66 7 2 5992 15 26 27
N-O -59.1395 -161.0254 -151.269 -371.4338 67 8 1 5963 14 26 27
N-Q -47.5364 -139.9506 -160.53 -348.017 66 6 2 6021 15 25 27
N-R -54.4514 40.6724 -286.2 -299.979 97 7 8 11221 0 18 29
N-S 0.0 0.0 -0.0032 -0.0032 3 0 0 5 0 5 4
N-U 0.0 0.0 -0.5843 -0.5843 3 0 0 24 0 0 0
N-W 0.0 0.0 -0.0011 -0.0011 2 0 0 3 0 5 4
O-Q -41.9265 -122.2058 -143.781 -307.9133 66 3 2 5537 13 28 26
O-R 0.0 0.0 -0.0015 -0.0015 4 0 0 4 0 5 4
O-T -51.7933 27.9821 -281.844 -305.6553 97 6 8 11061 0 18 29
O-U 0.0 0.0 16.279 16.279 9 7 0 200 2 5 4
P-R -39.3089 -131.7421 -146.402 -317.453 63 5 2 5546 11 27 26
P-S -47.648 -136.6727 -144.757 -329.0777 64 4 2 5701 13 23 27
P-U -50.9165 29.7687 -282.997 -304.1448 96 7 8 11201 0 18 29
P-V 0.0 0.0 -0.0013 -0.0013 2 0 0 3 0 5 4
Q-T 0.0 0.0 -0.0029 -0.0029 2 0 0 4 0 5 4
Q-W -56.957 34.848 -290.413 -312.5219 99 7 8 11449 0 18 29
Q-X 0.0 0.0 -0.0012 -0.0012 2 0 0 3 0 5 4
R-S -38.1701 -138.0153 -159.291 -335.4764 67 7 1 6082 12 26 26
R-U 0.0 0.0 -0.0275 -0.0275 4 0 0 7 0 5 4
S-V 0.0 0.0 29.2791 29.2791 6 7 0 145 1 0 0
S-W 0.0 0.0 1.1056 1.1056 4 1 0 19 0 5 4
T-U -40.7076 -90.863 -148.509 -280.0795 66 5 2 5730 11 25 27
T-V -43.567 -133.6245 -157.11 -334.3015 67 4 2 5915 14 25 26
T-X 0.0 0.0 -0.0013 -0.0013 2 0 0 3 0 5 4
U-V -41.6061 -95.0589 -160.141 -296.806 65 5 2 6051 14 27 27
V-W 0.0 0.0 -14.3813 -14.3813 6 0 0 209 0 0 0
V-X -49.1374 40.5649 -199.413 -207.9855 117 35 8 11712 0 18 29
W-X -41.8374 -124.2743 -139.036 -305.1477 63 4 2 5456 11 25 24