3N84
crystal structure of the grb2 sh2 domain in complex with a 23-membered macrocyclic ligand having the sequence pyvnvp
Total interactions analyzed 66
Total true interactions 20
Strongest Interaction Chains B-D
Int. Res. 102
Norm. En. per Res. -4.697
Hub Node A(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-B -9.2832 5.9045 -55.2821 -58.6608 33 1 0 2246 0 8 5
A-C -11.9157 14.3532 -31.2132 -28.7756 26 3 0 1304 0 8 13
A-D 0.0 0.0 -5.0966 -5.0966 7 0 0 183 0 0 0
A-E -102.7094 5.0979 -363.208 -460.8195 106 16 4 13188 2 32 41
A-G -28.7753 0.0 -74.2372 -103.0125 27 3 1 2704 0 0 0
A-H 0.0 0.0 -17.9304 -17.9304 15 0 0 906 0 0 0
B-C -2.8038 0.0 -4.5832 -7.387 7 0 0 178 0 0 0
B-D -116.9015 6.7276 -368.919 -479.0929 102 12 1 12903 1 36 43
B-G 0.0 0.0 -0.0005 -0.0005 2 0 0 1 0 0 0
B-H -25.7898 0.0 -72.717 -98.5068 26 4 1 2684 0 0 0
C-D -12.3519 5.6333 -54.4274 -61.1461 32 2 0 2288 0 8 5
C-I -25.0423 0.0 -70.8978 -95.9401 26 4 1 2693 0 0 0
C-J 0.0 0.0 -18.419 -18.419 15 0 0 890 0 0 0
D-F -9.271 22.8422 -28.4955 -14.9243 19 1 0 910 0 5 10
D-I 0.0 0.0 -0.0005 -0.0005 2 0 0 1 0 0 0
D-J -26.202 0.0 -68.7844 -94.9864 26 2 1 2657 0 0 0
E-K -26.8283 0.0 -72.1065 -98.9348 27 2 1 2672 0 0 0
F-L -28.6296 0.0 -71.0993 -99.7289 29 2 1 2653 0 0 0
G-H 0.0 0.0 -4.2182 -4.2182 6 0 0 258 0 0 0
I-J 0.0 0.0 -4.2591 -4.2591 7 0 0 254 0 0 0