Study : Rv3318 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C2_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 C2_S1
Complex: FAD_A_5(3AEC) / Model_41(3AEC/A) = [9.4] Download522.4022.81MICQHRYDVVIVGAGGAGMRAAVEAGPRVRTAVLTKLYPTRSHTGAAQGGMCAALANVEDDNWEWHTFDTVKGGDYLADQDAVEIMCKEAIDAVLDLEKMGMPFNRTPEGRIDQRRFGGHTRDHGKAPVRRACYAADRTGHMILQTLYQNCVKHDVEFFNEFYALDLALTQTPSGPVATGVIAYELATGDIHVFHAKAVVIATGGSGRMYKTTSNAHTLTGDGIGIVFRKGLPLEDMEFHQFHPTGLAGLGILISEAVRGEGGRLLNGEGERFMERYAPTIVDLAPRDIVARSMVLEVLEGRGAGPLKDYVYIDVRHLGEEVLEAKLPDITEFARTYLGVDPVTELVPVYPTCHYLMGGIPTTVTGQVLRDNTSVVPGLYAAGECACVSVHGANRLGTNSLLDINVFGRRAGIAAASYAQGHDFVDMPPNPEAMVVGWVSDILSEHGNERVADIRGALQQSMDNNAAVFRTEETLKQALTDIHALKERYSRITVHDKGKRFNTDLLEAIELGFLLELAEVTVVGALNRKESRGGHAREDYPNRDDVNYMRHTMAYKEIGADKEGPELRSDVRLDFKPVVQTRYEPKERKY
Complex: FAD_A_5(3AE4) / Model_17(3AE4/A) = [9.6] Download755.6820.11MICQHRYDVVIVGAGGAGMRAAVEAGPRVRTAVLTKLYPTRSHTGAAQGGMCAALANVEDDNWEWHTFDTVKGGDYLADQDAVEIMCKEAIDAVLDLEKMGMPFNRTPEGRIDQRRFGGHTRDHGKAPVRRACYAADRTGHMILQTLYQNCVKHDVEFFNEFYALDLALTQTPSGPVATGVIAYELATGDIHVFHAKAVVIATGGSGRMYKTTSNAHTLTGDGIGIVFRKGLPLEDMEFHQFHPTGLAGLGILISEAVRGEGGRLLNGEGERFMERYAPTIVDLAPRDIVARSMVLEVLEGRGAGPLKDYVYIDVRHLGEEVLEAKLPDITEFARTYLGVDPVTELVPVYPTCHYLMGGIPTTVTGQVLRDNTSVVPGLYAAGECACVSVHGANRLGTNSLLDINVFGRRAGIAAASYAQGHDFVDMPPNPEAMVVGWVSDILSEHGNERVADIRGALQQSMDNNAAVFRTEETLKQALTDIHALKERYSRITVHDKGKRFNTDLLEAIELGFLLELAEVTVVGALNRKESRGGHAREDYPNRDDVNYMRHTMAYKEIGADKEGPELRSDVRLDFKPVVQTRYEPKERKY
Complex: FAD_A_5(3AE7) / Model_20(3AE7/A) = [9.9] Download570.2820.02MICQHRYDVVIVGAGGAGMRAAVEAGPRVRTAVLTKLYPTRSHTGAAQGGMCAALANVEDDNWEWHTFDTVKGGDYLADQDAVEIMCKEAIDAVLDLEKMGMPFNRTPEGRIDQRRFGGHTRDHGKAPVRRACYAADRTGHMILQTLYQNCVKHDVEFFNEFYALDLALTQTPSGPVATGVIAYELATGDIHVFHAKAVVIATGGSGRMYKTTSNAHTLTGDGIGIVFRKGLPLEDMEFHQFHPTGLAGLGILISEAVRGEGGRLLNGEGERFMERYAPTIVDLAPRDIVARSMVLEVLEGRGAGPLKDYVYIDVRHLGEEVLEAKLPDITEFARTYLGVDPVTELVPVYPTCHYLMGGIPTTVTGQVLRDNTSVVPGLYAAGECACVSVHGANRLGTNSLLDINVFGRRAGIAAASYAQGHDFVDMPPNPEAMVVGWVSDILSEHGNERVADIRGALQQSMDNNAAVFRTEETLKQALTDIHALKERYSRITVHDKGKRFNTDLLEAIELGFLLELAEVTVVGALNRKESRGGHAREDYPNRDDVNYMRHTMAYKEIGADKEGPELRSDVRLDFKPVVQTRYEPKERKY
Complex: FAD_A_5(3AE3) / Model_16(3AE3/A) = [9.9] Download830.5316.04MICQHRYDVVIVGAGGAGMRAAVEAGPRVRTAVLTKLYPTRSHTGAAQGGMCAALANVEDDNWEWHTFDTVKGGDYLADQDAVEIMCKEAIDAVLDLEKMGMPFNRTPEGRIDQRRFGGHTRDHGKAPVRRACYAADRTGHMILQTLYQNCVKHDVEFFNEFYALDLALTQTPSGPVATGVIAYELATGDIHVFHAKAVVIATGGSGRMYKTTSNAHTLTGDGIGIVFRKGLPLEDMEFHQFHPTGLAGLGILISEAVRGEGGRLLNGEGERFMERYAPTIVDLAPRDIVARSMVLEVLEGRGAGPLKDYVYIDVRHLGEEVLEAKLPDITEFARTYLGVDPVTELVPVYPTCHYLMGGIPTTVTGQVLRDNTSVVPGLYAAGECACVSVHGANRLGTNSLLDINVFGRRAGIAAASYAQGHDFVDMPPNPEAMVVGWVSDILSEHGNERVADIRGALQQSMDNNAAVFRTEETLKQALTDIHALKERYSRITVHDKGKRFNTDLLEAIELGFLLELAEVTVVGALNRKESRGGHAREDYPNRDDVNYMRHTMAYKEIGADKEGPELRSDVRLDFKPVVQTRYEPKERKY
Complex: FAD_A_5(3AE6) / Model_19(3AE6/A) = [10.2] Download645.1822.02MICQHRYDVVIVGAGGAGMRAAVEAGPRVRTAVLTKLYPTRSHTGAAQGGMCAALANVEDDNWEWHTFDTVKGGDYLADQDAVEIMCKEAIDAVLDLEKMGMPFNRTPEGRIDQRRFGGHTRDHGKAPVRRACYAADRTGHMILQTLYQNCVKHDVEFFNEFYALDLALTQTPSGPVATGVIAYELATGDIHVFHAKAVVIATGGSGRMYKTTSNAHTLTGDGIGIVFRKGLPLEDMEFHQFHPTGLAGLGILISEAVRGEGGRLLNGEGERFMERYAPTIVDLAPRDIVARSMVLEVLEGRGAGPLKDYVYIDVRHLGEEVLEAKLPDITEFARTYLGVDPVTELVPVYPTCHYLMGGIPTTVTGQVLRDNTSVVPGLYAAGECACVSVHGANRLGTNSLLDINVFGRRAGIAAASYAQGHDFVDMPPNPEAMVVGWVSDILSEHGNERVADIRGALQQSMDNNAAVFRTEETLKQALTDIHALKERYSRITVHDKGKRFNTDLLEAIELGFLLELAEVTVVGALNRKESRGGHAREDYPNRDDVNYMRHTMAYKEIGADKEGPELRSDVRLDFKPVVQTRYEPKERKY
Consensus
[pKd Mean = 9.80]
-664
(s=114)
20
(s=2)
MICQHRYDVVIVGAGGAGMRAAVEAGPRVRTAVLTKLYPTRSHTGAAQGGMCAALANVEDDNWEWHTFDTVKGGDYLADQDAVEIMCKEAIDAVLDLEKMGMPFNRTPEGRIDQRRFGGHTRDHGKAPVRRACYAADRTGHMILQTLYQNCVKHDVEFFNEFYALDLALTQTPSGPVATGVIAYELATGDIHVFHAKAVVIATGGSGRMYKTTSNAHTLTGDGIGIVFRKGLPLEDMEFHQFHPTGLAGLGILISEAVRGEGGRLLNGEGERFMERYAPTIVDLAPRDIVARSMVLEVLEGRGAGPLKDYVYIDVRHLGEEVLEAKLPDITEFARTYLGVDPVTELVPVYPTCHYLMGGIPTTVTGQVLRDNTSVVPGLYAAGECACVSVHGANRLGTNSLLDINVFGRRAGIAAASYAQGHDFVDMPPNPEAMVVGWVSDILSEHGNERVADIRGALQQSMDNNAAVFRTEETLKQALTDIHALKERYSRITVHDKGKRFNTDLLEAIELGFLLELAEVTVVGALNRKESRGGHAREDYPNRDDVNYMRHTMAYKEIGADKEGPELRSDVRLDFKPVVQTRYEPKERKY