3OKJ
alpha-keto-aldehyde binding mechanism reveals a novel lead structure motif for proteasome inhibition
Total interactions analyzed 378
Total true interactions 96
Strongest Interaction Chains V-W
Int. Res. 145
Norm. En. per Res. -4.8504
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 -55.5181 -17.2634 -414.921 -487.7024 134 21 7 15856 1 23 21
A-C 0.0 -12.8008 -17.9347 -30.7355 12 0 1 633 0 2 2
A-D -7.3239 0.0 -2.3026 -9.6265 5 0 0 134 0 2 1
A-E 0.0 0.0 -11.8279 -11.8279 10 0 0 452 0 1 0
A-F -2.215 0.0 -29.1439 -31.3589 17 3 0 1170 0 0 2
A-G -66.6262 -31.2083 -427.029 -524.8636 130 25 14 15972 3 21 28
A-H -53.4212 -28.1672 -162.426 -244.0145 71 12 3 6408 4 17 20
A-I -17.34 0.0289 -126.922 -144.233 54 2 2 4990 2 16 20
B-C -69.6999 20.7156 -500.213 -549.1973 142 42 8 18971 1 34 37
B-D -9.6957 -17.2605 -19.0975 -46.0538 15 2 0 854 2 8 6
B-E -3.952 -11.9192 -21.4644 -37.3356 15 1 0 803 0 4 2
B-F 0.0 0.0 -21.9663 -21.9663 17 0 0 976 0 1 0
B-G 0.0 4.0152 -35.9974 -31.9822 16 0 2 1146 0 2 4
B-H 0.0 14.7454 -1.3747 13.3706 10 0 0 105 0 5 4
B-I 0.0 -6.7661 -121.85 -128.6161 49 4 0 4926 0 16 17
B-J -15.0673 -32.3553 -135.34 -182.7626 48 14 2 4742 3 21 24
C-D -71.8765 -45.9714 -392.961 -510.8089 120 30 8 14480 2 27 29
C-E 0.0 0.0 -0.1072 -0.1072 3 0 0 27 0 1 0
C-J -9.8414 -12.604 -81.9698 -104.4152 41 8 2 3994 2 17 13
C-K -31.1895 -42.2586 -59.0412 -132.4894 34 1 1 2422 8 28 22
D-E -29.8245 -42.2555 -290.824 -362.9039 118 19 7 12205 2 33 35
D-G 0.0 0.0 -0.0028 -0.0028 2 0 0 3 0 0 0
D-K -13.8809 -55.3384 -96.3769 -165.5961 51 7 1 4290 6 28 26
D-L -4.3809 -39.9125 -139.461 -183.7544 53 2 0 4787 3 31 30
E-F -75.15 -27.9595 -397.588 -500.6975 132 24 11 14800 2 30 34
E-L -7.6571 -20.8119 -80.6271 -109.0961 41 5 0 3151 2 13 20
E-M -5.9737 -22.2236 -143.211 -171.4083 54 4 3 5302 2 28 12
F-G -87.911 -22.9131 -423.283 -534.1071 130 23 9 15447 4 26 27
F-M -30.7504 -68.2149 -93.0224 -191.9877 55 8 2 3992 6 33 22
F-N -26.1952 -25.3809 -98.2994 -149.8755 51 2 2 4337 3 14 10
G-H -20.6672 -78.0537 -179.844 -278.5649 59 8 1 6239 11 14 21
G-N -9.8609 -32.8823 -85.8469 -128.5901 47 0 4 3704 2 13 16
G-1 0.0 0.0 -13.522 -13.522 12 1 0 668 0 3 4
H-I -134.771 -166.7781 -400.313 -701.8622 145 23 14 15866 11 42 36
H-N -34.0627 -41.9462 -96.185 -172.1939 65 2 3 3752 3 14 4
H-Y 0.0 0.0 -13.2583 -13.2583 7 0 1 596 0 0 0
H-Z -78.7811 -44.0567 -368.119 -490.9568 116 24 5 14950 3 33 39
H-1 0.0 -41.1962 -208.504 -249.7002 91 7 5 9311 1 21 18
I-J -14.745 -60.3059 -122.15 -197.2009 75 8 4 5972 4 14 11
I-Y -78.4654 -55.0646 -278.104 -411.634 92 21 5 10388 5 21 21
I-Z -36.5733 -35.421 -193.025 -265.0192 75 17 1 7985 3 19 19
J-K -41.9212 -34.7024 -143.075 -219.6986 65 9 3 5998 3 21 21
J-X -73.991 -3.9384 -161.958 -239.8874 60 34 4 7300 0 19 30
J-Y -29.8674 -43.4892 -232.547 -305.9035 80 15 3 8902 6 22 19
K-L -26.8014 -36.1623 -166.431 -229.3947 81 12 4 5924 3 24 13
K-V 0.0 0.0 -13.0641 -13.0641 7 0 1 593 0 0 0
K-W -77.3498 -54.8524 -283.591 -415.7932 91 21 5 10461 5 21 21
K-X -28.7397 -41.1525 -234.097 -303.9892 80 15 3 8891 6 22 18
L-M -56.965 14.2783 -243.071 -285.7577 92 14 5 9608 9 27 22
L-V -72.1532 -64.549 -373.075 -509.7772 116 26 5 14808 4 33 39
L-W -37.3093 -35.9568 -196.532 -269.7981 74 14 1 7659 3 19 19
M-N -18.0288 -22.3247 -139.203 -179.5566 65 8 1 5962 2 21 14
M-U 0.0 0.0 -11.71 -11.71 13 2 0 532 0 3 4
M-V -2.6787 -42.4132 -199.836 -244.928 90 8 5 9072 1 21 18
M-2 -123.0831 25.4004 -388.456 -486.1386 111 24 10 14663 3 29 29
N-1 -104.7273 25.3593 -385.034 -464.402 111 21 10 14312 1 31 31
N-2 -62.3588 -10.3831 -187.416 -260.1579 57 20 3 7116 4 9 10
O-P -59.0808 -17.5383 -428.085 -504.7041 134 22 7 15965 1 23 22
O-Q 0.0 -13.9103 -21.071 -34.9813 13 0 1 673 0 2 2
O-R -9.0184 0.0 -3.3623 -12.3807 5 1 0 150 0 2 1
O-S 0.0 0.0 -11.3331 -11.3331 10 1 0 446 0 1 0
O-T 0.0 0.0 -28.1396 -28.1396 17 3 0 1158 0 0 2
O-U -75.514 -30.2751 -446.531 -552.3201 133 25 14 16489 3 23 28
O-V -55.9453 -28.026 -168.288 -252.2594 71 12 3 6453 4 17 21
O-W -13.7185 -0.2464 -124.174 -138.1389 54 3 2 4869 2 16 20
P-Q -49.765 14.4694 -452.26 -487.5556 139 32 8 17872 1 33 36
P-R -7.7764 -18.9866 -24.9338 -51.6968 15 5 0 926 2 8 6
P-S 0.0 -11.4204 -19.705 -31.1254 13 1 0 760 0 4 2
P-T 0.0 0.0 -22.9792 -22.9792 17 0 0 994 0 1 0
P-U 0.0 4.2592 -42.4395 -38.1803 18 1 2 1244 0 2 5
P-V 0.0 14.5605 -1.3952 13.1653 10 0 0 110 0 5 4
P-W -2.2418 -6.6666 -116.159 -125.0674 50 4 0 4782 0 17 18
P-X -12.9101 -31.6782 -133.327 -177.9152 48 14 3 4766 3 21 23
Q-R -75.0311 -39.6176 -384.072 -498.7206 120 29 8 14365 2 26 27
Q-S 0.0 0.0 -0.091 -0.091 4 0 0 27 0 1 0
Q-X -8.7986 -12.5538 -83.0894 -104.4418 41 6 2 3915 2 17 13
Q-Y -31.0375 -42.2388 -56.848 -130.1243 34 2 1 2353 8 28 22
R-S -65.7174 -48.941 -334.906 -449.5643 122 36 7 13097 2 35 37
R-U 0.0 0.0 -0.0083 -0.0083 2 0 0 5 0 0 0
R-Y -19.0018 -57.7141 -96.0599 -172.7758 52 10 1 4329 6 28 26
R-Z -6.2679 -40.6845 -140.883 -187.8354 53 3 0 4926 3 31 31
S-T -81.1557 -30.1187 -404.901 -516.1754 133 26 12 15168 2 31 34
S-Z -7.7616 -4.0842 -76.8654 -88.7112 41 4 0 3037 0 13 21
S-1 -6.4486 -22.0874 -141.6 -170.136 53 5 3 5359 2 28 11
T-U -83.0839 -22.7371 -422.977 -528.798 132 25 9 15496 4 26 27
T-1 -36.1177 -67.9202 -91.4384 -195.4762 55 10 2 4071 6 33 22
T-2 -22.1615 -24.43 -95.9904 -142.582 51 5 2 4681 3 14 10
U-V -18.2648 -75.248 -175.257 -268.7699 59 5 1 6077 10 14 21
U-2 -8.1257 -31.3382 -86.648 -126.1118 48 2 2 3883 2 13 16
V-W -136.3757 -167.1978 -399.739 -703.3125 145 24 14 15854 11 42 36
V-2 -27.8774 -38.0332 -89.9687 -155.8793 65 4 3 3852 3 14 4
W-X -11.7039 -58.7665 -119.154 -189.6244 74 7 4 5845 4 14 11
X-Y -43.498 -35.0204 -147.733 -226.2515 65 9 3 6048 3 21 21
Y-Z -47.8882 -24.3089 -171.58 -243.7772 80 8 4 6192 3 24 13
Z-1 -83.9957 11.7764 -258.462 -330.6814 91 15 5 11551 8 29 23
1-2 -18.2047 -22.3598 -137.8 -178.3646 65 5 1 6088 2 21 14