3JQD
crystal structure of pteridine reductase 1 (ptr1) from trypanosoma brucei in ternary complex with cofactor (nadp+) and inhibitor 2- amino-4-oxo-6-phenyl-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidine-5- carbonitrile (dx7)
Total interactions analyzed 6
Total true interactions 6
Strongest Interaction Chains A-C
Int. Res. 154
Norm. En. per Res. -3.1291
Hub Node A(3)
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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 -38.6321 0.0 -381.064 -419.6961 142 13 16 16174 0 6 8
A-C -43.36 3.3682 -441.897 -481.8888 154 9 17 18302 0 4 12
A-D -21.9834 11.919 -131.685 -141.7495 46 5 5 4943 0 12 17
B-C -25.4107 10.3112 -128.565 -143.6644 47 8 5 4826 0 12 17
B-D -26.7259 3.4196 -453.126 -476.4323 153 12 17 18710 0 4 12
C-D -42.9915 0.0 -374.623 -417.6145 142 12 16 16063 0 6 8