2GPL
tmc-95 based biphenyl-ether macrocycles: specific proteasome inhibitors
Total interactions analyzed 378
Total true interactions 97
Strongest Interaction Chains H-I
Int. Res. 143
Norm. En. per Res. -4.9691
Hub Node A(8)
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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-B -51.4227 -13.214 -407.717 -472.3537 136 22 7 15712 2 23 21
A-C 0.0 -10.0484 -17.8845 -27.9329 12 0 1 607 0 2 2
A-D 0.0 0.0 -1.5949 -1.5949 5 0 0 95 0 2 1
A-E 0.0 0.0 -4.4354 -4.4354 9 3 0 395 0 1 0
A-F -6.9027 0.0 -24.9778 -31.8805 16 3 0 1044 0 0 2
A-G -53.2246 -33.4213 -407.149 -493.7949 131 22 14 15679 2 22 26
A-H -40.7303 -27.6439 -162.162 -230.5362 67 13 3 6246 4 17 17
A-I -18.8155 -4.6292 -121.686 -145.1306 54 3 2 4873 2 16 20
B-C -64.3378 18.6237 -510.646 -556.3602 145 47 9 18930 1 32 37
B-D -6.8203 -16.5215 -21.4893 -44.8312 14 1 0 833 2 8 5
B-E 0.0 -10.1658 -21.1357 -31.3015 13 6 0 821 0 4 2
B-F 0.0 0.0 -23.157 -23.157 18 0 0 988 0 1 0
B-G 0.0 4.272 -35.6921 -31.4201 17 1 3 1168 0 2 5
B-H 0.0 14.1193 -1.2475 12.8717 9 0 0 94 0 5 4
B-I -12.5097 -6.1991 -110.701 -129.4098 49 5 0 4699 0 16 18
B-J -17.2438 -30.9072 -137.19 -185.341 48 14 2 4727 3 21 23
C-D -75.2675 -39.9517 -395.394 -510.6133 120 26 9 14249 2 27 28
C-E 0.0 0.0 -0.0436 -0.0436 3 0 0 16 0 1 0
C-J -13.1765 -13.4837 -84.134 -110.7941 42 5 2 3907 2 17 13
C-K -29.5745 -35.7084 -55.8359 -121.1188 35 2 1 2457 8 29 23
D-E -43.4244 -40.9481 -282.872 -367.2445 120 14 7 11698 2 34 36
D-G 0.0 0.0 -0.0031 -0.0031 2 0 0 3 0 0 0
D-K -20.0345 -54.5423 -91.5565 -166.1333 51 6 1 4200 6 27 26
D-L -10.0628 -36.3709 -137.563 -183.9967 51 2 0 4755 3 31 29
E-F -67.632 -27.1121 -405.209 -499.9531 130 18 10 14871 2 30 34
E-G 0.0 0.0 -0.0003 -0.0003 2 0 0 1 0 0 0
E-L -15.7473 -19.4547 -77.2047 -112.4067 40 5 0 3035 1 13 18
E-M 0.0 -21.7239 -147.721 -169.4449 53 2 3 5252 2 27 11
F-G -87.218 -23.9249 -408.718 -519.8609 131 20 9 15258 4 26 27
F-M -19.1789 -73.8408 -103.938 -196.9578 54 6 2 3860 6 32 22
F-N -30.1535 -26.5594 -99.6966 -156.4095 49 3 2 4324 3 14 10
G-H -28.3547 -75.0281 -176.414 -279.7968 60 7 1 6135 10 14 22
G-N -6.4219 -39.5579 -82.7 -128.6798 48 0 4 3657 2 13 17
G-1 -2.8672 0.0 -11.8935 -14.7607 13 3 0 534 0 3 4
H-I -152.4594 -160.3731 -397.745 -710.5775 143 24 14 15486 10 43 35
H-N -31.5369 -40.8651 -92.7087 -165.1106 63 2 2 3609 3 15 4
H-Y 0.0 0.0 -10.9879 -10.9879 7 0 1 525 0 0 0
H-Z -88.3383 -59.5827 -375.247 -523.168 113 28 5 14684 4 35 38
H-1 -3.9982 -39.0421 -208.087 -251.1273 92 7 5 9173 1 22 17
I-J -11.6617 -56.2484 -114.849 -182.7591 76 7 4 5657 3 14 11
I-Y -88.2334 -50.3171 -266.454 -405.0046 91 10 4 9842 5 20 20
I-Z -33.2567 -35.0077 -187.781 -256.0454 72 11 1 7563 3 19 20
J-K -47.794 -35.6187 -142.096 -225.5087 68 12 3 6050 3 21 21
J-X -55.7694 -7.0278 -145.945 -208.7422 58 20 4 6672 1 16 30
J-Y -36.4125 -44.1754 -207.216 -287.8039 75 15 1 7850 5 18 18
K-L -60.6741 -32.1113 -172.956 -265.7414 81 9 4 6032 3 24 13
K-V 0.0 0.0 -10.2165 -10.2165 7 0 1 515 0 0 0
K-W -93.3897 -50.5614 -271.269 -415.22 92 12 4 9976 5 20 20
K-X -35.0666 -42.2996 -209.542 -286.9082 76 16 1 7937 5 19 18
L-M -59.8203 6.0587 -232.657 -286.4185 91 10 5 9393 11 28 22
L-V -83.4114 -60.0289 -388.557 -531.9973 114 29 5 14853 4 35 38
L-W -31.72 -33.1372 -191.725 -256.5822 72 12 1 7618 3 19 20
M-N -13.9922 -22.5018 -136.665 -173.159 66 3 1 5901 2 22 14
M-U 0.0 0.0 -11.677 -11.677 13 1 0 531 0 3 4
M-V -6.96 -39.9299 -207.894 -254.7839 91 7 5 9161 1 22 18
M-2 -124.8892 24.1343 -390.58 -491.3349 112 17 10 14054 3 28 31
N-1 -125.3526 24.2874 -388.106 -489.1712 112 17 10 14017 3 28 31
N-2 -66.9636 -22.3309 -177.723 -267.0175 56 21 3 6879 4 10 11
O-P -52.346 -14.5534 -432.667 -499.5664 135 27 7 16060 1 23 22
O-Q 0.0 -10.6554 -19.7786 -30.434 13 0 1 641 0 2 2
O-R 0.0 0.0 -2.2817 -2.2817 5 0 0 125 0 2 1
O-S 0.0 0.0 -4.8238 -4.8238 10 3 0 389 0 1 0
O-T -7.4059 0.0 -24.4321 -31.838 16 4 0 1049 0 0 1
O-U -65.6903 -32.2664 -456.632 -554.5887 132 27 14 16453 2 23 26
O-V -39.6152 -27.5144 -159.548 -226.6776 67 11 3 6269 4 17 18
O-W -17.1884 -1.5653 -121.603 -140.3567 54 2 2 4787 2 16 19
P-Q -39.6519 9.4596 -419.32 -449.5124 135 20 6 16866 1 31 34
P-R -6.0113 -17.1825 -25.3535 -48.5474 14 4 0 913 2 8 6
P-S 0.0 -9.8733 -22.425 -32.2983 13 3 0 762 0 4 2
P-T 0.0 0.0 -22.9988 -22.9988 18 0 0 998 0 1 0
P-U 0.0 4.4741 -39.6909 -35.2168 17 3 3 1246 0 2 5
P-V 0.0 14.0907 -1.4667 12.624 10 0 0 106 0 5 4
P-W -3.2713 -6.3181 -108.693 -118.2824 50 4 0 4655 0 17 18
P-X -12.3163 -31.062 -137.534 -180.9123 48 14 3 4747 3 21 23
Q-R -76.6544 -40.4196 -378.576 -495.6501 120 25 9 14163 2 27 28
Q-S 0.0 0.0 -0.0262 -0.0262 2 0 0 14 0 1 0
Q-X -11.097 -13.6884 -84.6476 -109.433 42 5 2 3850 2 17 13
Q-Y -28.5457 -35.8941 -53.2987 -117.7385 34 1 1 2356 8 29 23
R-S -76.7187 -50.6235 -334.324 -461.6662 123 32 7 12924 3 35 38
R-U 0.0 0.0 -0.0086 -0.0086 2 0 0 5 0 0 0
R-Y -20.4343 -56.8495 -90.4116 -167.6954 50 9 1 4247 6 26 26
R-Z -9.3185 -36.7717 -139.356 -185.4462 52 3 0 4844 3 31 30
S-T -69.4797 -28.3026 -415.471 -513.2534 131 20 12 15052 2 31 34
S-Z -16.6091 -20.5588 -85.224 -122.3919 43 7 0 3155 1 13 19
S-1 0.0 -21.4455 -146.054 -167.4995 53 3 3 5288 2 27 11
T-U -81.0513 -23.5025 -403.472 -508.0258 132 23 9 15082 4 26 27
T-1 -19.425 -73.3534 -102.634 -195.4124 53 5 2 3858 6 32 22
T-2 -28.6006 -27.1725 -97.7443 -153.5174 48 3 2 4291 3 14 10
U-V -26.7865 -74.5694 -172.643 -273.9989 59 7 1 6079 10 14 21
U-2 -3.4618 -37.479 -80.7032 -121.644 48 0 4 3592 2 13 17
V-W -147.9449 -138.7953 -388.556 -675.2962 144 22 14 15404 10 43 35
V-2 -30.6944 -40.4096 -94.077 -165.181 63 2 2 3651 3 14 4
W-X -11.0047 -56.7091 -112.985 -180.6989 74 6 4 5574 3 14 11
X-Y -44.5619 -35.933 -141.036 -221.5309 68 12 3 6066 3 21 21
Y-Z -61.7994 -27.9128 -181.322 -271.0342 82 9 4 6193 3 24 16
Z-1 -63.2076 4.9785 -233.432 -291.6611 91 13 5 9468 11 28 24
1-2 -12.3763 -22.0492 -137.377 -171.8024 65 3 1 5860 2 22 14