3N8N
crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 6
Total interactions analyzed 276
Total true interactions 66
Strongest Interaction Chains T-V
Int. Res. 65
Norm. En. per Res. -5.7307
Hub Node D(6)
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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 2.2192 -0.0293 2.1899 5 0 0 21 0 5 4
A-G -62.1381 52.1787 -284.595 -294.5544 97 9 8 11318 0 20 32
A-J 0.0 0.0 -0.0347 -0.0347 5 0 0 14 0 5 4
A-K -39.2226 -111.1159 -142.541 -292.8795 63 7 1 5430 11 26 21
A-L -37.1217 -105.6488 -132.688 -275.4585 64 11 1 5501 10 29 24
B-C -62.4285 -148.566 -140.106 -351.1005 64 11 1 5594 14 28 23
B-E -39.4627 -95.8127 -131.162 -266.4374 63 6 2 5319 10 26 24
B-F -41.9472 47.3086 -289.735 -284.3735 97 11 8 11513 0 17 31
B-G 0.0 1.0322 -0.0331 0.9991 5 0 0 14 0 8 4
B-K 0.0 0.0 -0.0191 -0.0191 5 0 0 16 0 6 4
C-E -38.1812 -125.1354 -142.484 -305.8006 66 3 2 5375 11 26 22
C-F 0.0 1.072 -0.0182 1.0538 5 0 0 15 0 6 4
C-H -61.5889 46.0296 -284.674 -300.2333 101 16 8 11290 0 18 32
C-I 0.0 2.4087 -0.0223 2.3865 5 0 0 14 0 6 4
D-F -35.3909 -94.3144 -150.907 -280.6124 66 6 2 5626 12 29 24
D-G -34.2834 -84.5996 -139.873 -258.756 65 7 2 5771 11 27 25
D-I -74.462 50.4361 -305.002 -329.0278 100 14 8 11877 0 19 34
D-J 0.0 1.0272 -0.0199 1.0073 5 0 0 15 0 6 4
D-M -14.5154 6.8756 -9.5814 -17.2212 20 2 0 768 0 10 13
D-X 0.0 0.7154 -37.2078 -36.4924 33 2 1 1513 0 7 8
E-H 0.0 0.0 -0.0243 -0.0243 5 0 0 16 0 5 4
E-K -76.1658 47.401 -290.193 -318.9577 99 21 8 11645 0 18 31
E-L 0.0 2.2218 -0.0313 2.1905 5 0 0 19 0 5 4
F-G -36.9367 -119.7906 -127.947 -284.6743 62 9 1 5355 10 19 20
F-I 0.0 4.3128 -0.0901 4.2227 5 0 0 28 0 6 4
F-M 0.0 -4.2066 -1.1541 -5.3607 12 0 0 121 0 11 15
F-X 0.0 0.0 -7.1391 -7.1391 13 1 0 441 0 7 5
G-K 0.0 1.054 -0.0192 1.0347 5 0 0 12 0 5 4
H-I -26.2483 -86.3215 -139.976 -252.5459 67 7 2 5579 10 29 25
H-J -30.7973 -147.5634 -132.692 -311.0527 65 14 1 5629 13 29 23
H-L 0.0 2.3258 -0.0376 2.2883 5 0 0 16 0 5 4
H-X 0.0 0.0 -0.0256 -0.0256 2 0 0 4 0 0 1
I-J -45.4933 -116.057 -135.371 -296.9213 63 7 1 5343 11 25 21
I-X 0.0 0.0 -17.2825 -17.2825 29 3 1 1058 0 4 4
J-L -65.95 51.5814 -297.47 -311.8387 100 13 8 11661 0 17 30
K-L -43.9973 -117.1071 -138.42 -299.5244 65 9 2 5356 12 25 22
M-P 0.0 3.6476 -0.0534 3.5942 5 0 0 26 0 5 4
M-S -79.3001 43.0838 -300.723 -336.9393 101 25 8 11508 0 19 34
M-V 0.0 0.0 -0.0474 -0.0474 5 0 0 19 0 6 4
M-W -42.4021 -92.2083 -146.47 -281.0804 68 8 1 5742 11 28 25
M-X -38.1954 -138.9194 -133.462 -310.5768 63 6 2 5407 13 27 25
N-O -51.1197 -114.4166 -141.572 -307.1083 65 9 1 5647 12 27 24
N-Q -42.1099 -87.9352 -137.097 -267.1421 60 9 2 5225 9 20 21
N-R -50.1068 45.7904 -285.525 -289.8414 96 12 8 11321 0 20 34
N-S 0.0 3.9291 -0.0225 3.9066 5 0 0 14 0 5 4
N-W 0.0 0.0 -0.0168 -0.0168 5 0 0 15 0 7 4
O-Q -44.4466 -83.5009 -132.513 -260.4605 66 12 1 5627 12 30 25
O-R 0.0 0.0 -0.017 -0.017 5 0 0 13 0 5 4
O-T -65.5168 55.2578 -289.538 -299.797 99 9 8 11467 0 18 31
O-U 0.0 2.4207 -0.0198 2.4009 4 0 0 14 0 6 4
P-R -24.3077 -102.3848 -154.038 -280.7305 66 6 1 5833 14 30 25
P-S -27.0483 -101.9549 -138.187 -267.1902 66 8 2 5612 11 30 28
P-U -54.4104 43.1559 -273.488 -284.7425 96 10 8 11063 0 18 32
P-V 0.0 3.6873 -0.0169 3.6703 5 0 0 13 0 5 4
Q-T 0.0 0.0 -0.0206 -0.0206 4 0 0 11 0 5 4
Q-W -51.4234 36.983 -281.738 -296.1784 98 13 7 11213 0 18 32
Q-X 0.0 0.0 -0.0178 -0.0178 4 0 0 12 0 5 4
R-S -30.1902 -98.7269 -145.57 -274.4871 68 13 2 6242 10 29 26
R-U 0.0 0.0 -0.0418 -0.0418 5 0 0 17 0 4 4
S-W 0.0 4.003 -0.0363 3.9668 5 0 0 17 0 6 4
T-U -50.8214 -163.93 -162.769 -377.5204 67 8 2 6103 12 26 24
T-V -50.5221 -175.0714 -146.905 -372.4985 65 13 2 6217 14 29 25
T-X 0.0 1.1173 -0.0212 1.0961 5 0 0 15 0 6 4
U-V -49.2629 -148.9561 -142.626 -340.845 68 9 1 6055 12 27 25
V-X -57.1024 48.4029 -291.741 -300.4404 99 11 8 11402 0 17 30
W-X -35.0883 -100.9404 -120.821 -256.8498 70 14 2 5894 13 25 26