Study : bsu03990 (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] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: NAD_A_3(1M2W) / Model_4(1M2W/A) = [3.2] Download1575.7517.28MIALHFGAGNIGRGFIGALLHHSGYDVVFADVNETMVSLLNEKKEYTVELAEEGRSSEIIGPVSAINSGSQTEELYRLMNEAALITTAVGPNVLKLIAPSIAEGLRRRNTANTLNIIACENMIGGSSFLKKEIYSHLTEAEQKSVSETVGFPNSAVDRIVPIQHHEDPLKVSVEPFFEWVIDESGFKGKTPVINGALFVDDLTPYIERKLFTVNTGHAVTAYVGYQRGLKTVKEAIDHPEIRRVVHSALLETGDYLVKSYGFKQTEHEQYIKKIIGRFENPFISDDVTRVARSPLRKLGENDRLVGPAKKIKEPNALAEGIAAALRFDFTGDPEAVELQALIEEKGYSGVLQEVCGIQSHEPLHAIILKKLNQ
Complex: MTL_A_5(1M2W) / Model_4(1M2W/A) = [5.2] Download568.4416.20MIALHFGAGNIGRGFIGALLHHSGYDVVFADVNETMVSLLNEKKEYTVELAEEGRSSEIIGPVSAINSGSQTEELYRLMNEAALITTAVGPNVLKLIAPSIAEGLRRRNTANTLNIIACENMIGGSSFLKKEIYSHLTEAEQKSVSETVGFPNSAVDRIVPIQHHEDPLKVSVEPFFEWVIDESGFKGKTPVINGALFVDDLTPYIERKLFTVNTGHAVTAYVGYQRGLKTVKEAIDHPEIRRVVHSALLETGDYLVKSYGFKQTEHEQYIKKIIGRFENPFISDDVTRVARSPLRKLGENDRLVGPAKKIKEPNALAEGIAAALRFDFTGDPEAVELQALIEEKGYSGVLQEVCGIQSHEPLHAIILKKLNQ
Consensus
[pKd Mean = 4.20]
-1072
(s=503)
16
(s=0)
MIALHFGAGNIGRGFIGALLHHSGYDVVFADVNETMVSLLNEKKEYTVELAEEGRSSEIIGPVSAINSGSQTEELYRLMNEAALITTAVGPNVLKLIAPSIAEGLRRRNTANTLNIIACENMIGGSSFLKKEIYSHLTEAEQKSVSETVGFPNSAVDRIVPIQHHEDPLKVSVEPFFEWVIDESGFKGKTPVINGALFVDDLTPYIERKLFTVNTGHAVTAYVGYQRGLKTVKEAIDHPEIRRVVHSALLETGDYLVKSYGFKQTEHEQYIKKIIGRFENPFISDDVTRVARSPLRKLGENDRLVGPAKKIKEPNALAEGIAAALRFDFTGDPEAVELQALIEEKGYSGVLQEVCGIQSHEPLHAIILKKLNQ