Study : D1A4X4_THECD (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C5_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C5_S1
Complex: BEZ_A_2(6EF6) / Model_29(6EF6/A) = [3.2] Download485.8735.73MNAHVPSGPDELTPEWLSRALGAEVTSVSWERVGSGQIGACYRLTLKGEEKVPARLVAKMASEDPTTRAFLASAYRTEVLFYRDVVPTVAVRTPRCHYQAIADDNSAFVLLLEDMAPAEQGDQLAGCTPQQAAAAVTNLAGLHGPRWCDKTLTEIPWLSVVTEDDAAVLTEVFAPAVDAFVQRFTGRLSDEDIDTLRRVADRIAAWAVARPERFGLVHGDYRLDNLLFAPPPQQTVTAVDWQTLSIGHPVRDLSFFLGTAMDPAERSAHERALVETYHTALTGYGVDDYDLQSCWEDYRFGALQGPLITVLGCAVGTPTERGDRMFLAMTRRSCAAIRELGSLELI
Complex: ADP_A_2(4DCA) / Model_30(4DCA/A) = [3.3] Download1442.6525.08MNAHVPSGPDELTPEWLSRALGAEVTSVSWERVGSGQIGACYRLTLKGEEKVPARLVAKMASEDPTTRAFLASAYRTEVLFYRDVVPTVAVRTPRCHYQAIADDNSAFVLLLEDMAPAEQGDQLAGCTPQQAAAAVTNLAGLHGPRWCDKTLTEIPWLSVVTEDDAAVLTEVFAPAVDAFVQRFTGRLSDEDIDTLRRVADRIAAWAVARPERFGLVHGDYRLDNLLFAPPPQQTVTAVDWQTLSIGHPVRDLSFFLGTAMDPAERSAHERALVETYHTALTGYGVDDYDLQSCWEDYRFGALQGPLITVLGCAVGTPTERGDRMFLAMTRRSCAAIRELGSLELI
Complex: ATP_A_8(3ATT) / Model_19(3ATT/A) = [4.1] Download1843.4920.28MNAHVPSGPDELTPEWLSRALGAEVTSVSWERVGSGQIGACYRLTLKGEEKVPARLVAKMASEDPTTRAFLASAYRTEVLFYRDVVPTVAVRTPRCHYQAIADDNSAFVLLLEDMAPAEQGDQLAGCTPQQAAAAVTNLAGLHGPRWCDKTLTEIPWLSVVTEDDAAVLTEVFAPAVDAFVQRFTGRLSDEDIDTLRRVADRIAAWAVARPERFGLVHGDYRLDNLLFAPPPQQTVTAVDWQTLSIGHPVRDLSFFLGTAMDPAERSAHERALVETYHTALTGYGVDDYDLQSCWEDYRFGALQGPLITVLGCAVGTPTERGDRMFLAMTRRSCAAIRELGSLELI
Consensus
[pKd Mean = 3.53]
-1257
(s=569)
27
(s=6)
MNAHVPSGPDELTPEWLSRALGAEVTSVSWERVGSGQIGACYRLTLKGEEKVPARLVAKMASEDPTTRAFLASAYRTEVLFYRDVVPTVAVRTPRCHYQAIADDNSAFVLLLEDMAPAEQGDQLAGCTPQQAAAAVTNLAGLHGPRWCDKTLTEIPWLSVVTEDDAAVLTEVFAPAVDAFVQRFTGRLSDEDIDTLRRVADRIAAWAVARPERFGLVHGDYRLDNLLFAPPPQQTVTAVDWQTLSIGHPVRDLSFFLGTAMDPAERSAHERALVETYHTALTGYGVDDYDLQSCWEDYRFGALQGPLITVLGCAVGTPTERGDRMFLAMTRRSCAAIRELGSLELI