Study : Rv3592 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: HEM_A_5(3HX9) / Model_38(3HX9/A) = [9.6] Download757.7933.65MPVVKINAIEVPAGAGPELEKRFAHRAHAVENSPGFLGFQLLRPVKGEERYFVVTHWESDEAFQAWANGPAIAAHAGHRANPVATGASLLEFEVVLDVGGTGKTA
Complex: HEM_B_8(3HX9) / Model_22(3HX9/B) = [10.4] Download740.4932.88MPVVKINAIEVPAGAGPELEKRFAHRAHAVENSPGFLGFQLLRPVKGEERYFVVTHWESDEAFQAWANGPAIAAHAGHRANPVATGASLLEFEVVLDVGGTGKTA
Complex: HEM_A_5(3HX9) / Model_2(3HX9/A) = [10.6] Download717.7530.81MPVVKINAIEVPAGAGPELEKRFAHRAHAVENSPGFLGFQLLRPVKGEERYFVVTHWESDEAFQAWANGPAIAAHAGHRANPVATGASLLEFEVVLDVGGTGKTA
Complex: HEM_B_6(4NL5) / Model_21(4NL5/B) = [11.2] Download635.7831.31MPVVKINAIEVPAGAGPELEKRFAHRAHAVENSPGFLGFQLLRPVKGEERYFVVTHWESDEAFQAWANGPAIAAHAGHRANPVATGASLLEFEVVLDVGGTGKTA
Complex: HEM_A_3(4NL5) / Model_1(4NL5/A) = [11.8] Download675.6426.85MPVVKINAIEVPAGAGPELEKRFAHRAHAVENSPGFLGFQLLRPVKGEERYFVVTHWESDEAFQAWANGPAIAAHAGHRANPVATGASLLEFEVVLDVGGTGKTA
Consensus
[pKd Mean = 10.72]
-705
(s=44)
31
(s=2)
MPVVKINAIEVPAGAGPELEKRFAHRAHAVENSPGFLGFQLLRPVKGEERYFVVTHWESDEAFQAWANGPAIAAHAGHRANPVATGASLLEFEVVLDVGGTGKTA