Study : PA4140 (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: EDO_A_7(1I19) / Model_40(1I19/A) = [3.1] Download390.187.67MHDLIQHADAFVGDPDQESGGLSRRSFLGKSATLGAVGLVAGWTPAFVIQPAEAAASSCPAPAGFPAGLELYRRAFRNWSGEIAADDLWSCAPRTNEEVLAVVNWAWQNGFKVRPRGMGHNWSPLLLKGGENCESRIVLVETSRYLTRVRIDAQGEFGLFSAQTGVTMEALLKQLERVKLGFVATPAPGDLTLGGVLAIDGHGTGIPAQGESRLPGQSYGSLSNSIVALTAVVWDGAAGQYVLKTFRRDDPACAPFLVHLGRAFIVEATLQAGVNKRMRCQSYVNIPASEMFAAAGSGGRTFDSFLQKSGRAEAIWFPFTDKPWLKVWTPTPRCPFGARAVNGPFNYPFSDNIPKALSDLLAAINTGHPELTPLLGKLQYDLVVGGMALTLGYDLWGWSKDLLLYIKPSTLRVTANGYAVLTRRRDVQRVINEFYLQYQTMVAAYRANGHYPMNGPVEIRVSGLDQPGESIVPGAQVPSLSAIRPRPDQPEWDTAIWLDILSLPGTPQANAFYHEFEAWLFDHFSGDYASLRVEWSKGWGYSPAAAWDEPTVVDQLVAQSLRQGLVADNDWDSAVRQLNEADPHRLFSSPLLDRLMP
Complex: FAD_A_2(3JS8) / Model_18(3JS8/A) = [10.2] Download354.8614.18MHDLIQHADAFVGDPDQESGGLSRRSFLGKSATLGAVGLVAGWTPAFVIQPAEAAASSCPAPAGFPAGLELYRRAFRNWSGEIAADDLWSCAPRTNEEVLAVVNWAWQNGFKVRPRGMGHNWSPLLLKGGENCESRIVLVETSRYLTRVRIDAQGEFGLFSAQTGVTMEALLKQLERVKLGFVATPAPGDLTLGGVLAIDGHGTGIPAQGESRLPGQSYGSLSNSIVALTAVVWDGAAGQYVLKTFRRDDPACAPFLVHLGRAFIVEATLQAGVNKRMRCQSYVNIPASEMFAAAGSGGRTFDSFLQKSGRAEAIWFPFTDKPWLKVWTPTPRCPFGARAVNGPFNYPFSDNIPKALSDLLAAINTGHPELTPLLGKLQYDLVVGGMALTLGYDLWGWSKDLLLYIKPSTLRVTANGYAVLTRRRDVQRVINEFYLQYQTMVAAYRANGHYPMNGPVEIRVSGLDQPGESIVPGAQVPSLSAIRPRPDQPEWDTAIWLDILSLPGTPQANAFYHEFEAWLFDHFSGDYASLRVEWSKGWGYSPAAAWDEPTVVDQLVAQSLRQGLVADNDWDSAVRQLNEADPHRLFSSPLLDRLMP
Complex: FAD_A_2(3JS8) / Model_1(3JS8/A) = [10.4] Download296.3713.26MHDLIQHADAFVGDPDQESGGLSRRSFLGKSATLGAVGLVAGWTPAFVIQPAEAAASSCPAPAGFPAGLELYRRAFRNWSGEIAADDLWSCAPRTNEEVLAVVNWAWQNGFKVRPRGMGHNWSPLLLKGGENCESRIVLVETSRYLTRVRIDAQGEFGLFSAQTGVTMEALLKQLERVKLGFVATPAPGDLTLGGVLAIDGHGTGIPAQGESRLPGQSYGSLSNSIVALTAVVWDGAAGQYVLKTFRRDDPACAPFLVHLGRAFIVEATLQAGVNKRMRCQSYVNIPASEMFAAAGSGGRTFDSFLQKSGRAEAIWFPFTDKPWLKVWTPTPRCPFGARAVNGPFNYPFSDNIPKALSDLLAAINTGHPELTPLLGKLQYDLVVGGMALTLGYDLWGWSKDLLLYIKPSTLRVTANGYAVLTRRRDVQRVINEFYLQYQTMVAAYRANGHYPMNGPVEIRVSGLDQPGESIVPGAQVPSLSAIRPRPDQPEWDTAIWLDILSLPGTPQANAFYHEFEAWLFDHFSGDYASLRVEWSKGWGYSPAAAWDEPTVVDQLVAQSLRQGLVADNDWDSAVRQLNEADPHRLFSSPLLDRLMP
Complex: FAD_A_19(1I19) / Model_38(1I19/A) = [11.7] Download397.7619.93MHDLIQHADAFVGDPDQESGGLSRRSFLGKSATLGAVGLVAGWTPAFVIQPAEAAASSCPAPAGFPAGLELYRRAFRNWSGEIAADDLWSCAPRTNEEVLAVVNWAWQNGFKVRPRGMGHNWSPLLLKGGENCESRIVLVETSRYLTRVRIDAQGEFGLFSAQTGVTMEALLKQLERVKLGFVATPAPGDLTLGGVLAIDGHGTGIPAQGESRLPGQSYGSLSNSIVALTAVVWDGAAGQYVLKTFRRDDPACAPFLVHLGRAFIVEATLQAGVNKRMRCQSYVNIPASEMFAAAGSGGRTFDSFLQKSGRAEAIWFPFTDKPWLKVWTPTPRCPFGARAVNGPFNYPFSDNIPKALSDLLAAINTGHPELTPLLGKLQYDLVVGGMALTLGYDLWGWSKDLLLYIKPSTLRVTANGYAVLTRRRDVQRVINEFYLQYQTMVAAYRANGHYPMNGPVEIRVSGLDQPGESIVPGAQVPSLSAIRPRPDQPEWDTAIWLDILSLPGTPQANAFYHEFEAWLFDHFSGDYASLRVEWSKGWGYSPAAAWDEPTVVDQLVAQSLRQGLVADNDWDSAVRQLNEADPHRLFSSPLLDRLMP
Complex: FAD_A_19(1I19) / Model_2(1I19/A) = [11.7] Download493.6719.93MHDLIQHADAFVGDPDQESGGLSRRSFLGKSATLGAVGLVAGWTPAFVIQPAEAAASSCPAPAGFPAGLELYRRAFRNWSGEIAADDLWSCAPRTNEEVLAVVNWAWQNGFKVRPRGMGHNWSPLLLKGGENCESRIVLVETSRYLTRVRIDAQGEFGLFSAQTGVTMEALLKQLERVKLGFVATPAPGDLTLGGVLAIDGHGTGIPAQGESRLPGQSYGSLSNSIVALTAVVWDGAAGQYVLKTFRRDDPACAPFLVHLGRAFIVEATLQAGVNKRMRCQSYVNIPASEMFAAAGSGGRTFDSFLQKSGRAEAIWFPFTDKPWLKVWTPTPRCPFGARAVNGPFNYPFSDNIPKALSDLLAAINTGHPELTPLLGKLQYDLVVGGMALTLGYDLWGWSKDLLLYIKPSTLRVTANGYAVLTRRRDVQRVINEFYLQYQTMVAAYRANGHYPMNGPVEIRVSGLDQPGESIVPGAQVPSLSAIRPRPDQPEWDTAIWLDILSLPGTPQANAFYHEFEAWLFDHFSGDYASLRVEWSKGWGYSPAAAWDEPTVVDQLVAQSLRQGLVADNDWDSAVRQLNEADPHRLFSSPLLDRLMP
Consensus
[pKd Mean = 9.42]		-386
(s=64)		14
(s=4)		MHDLIQHADAFVGDPDQESGGLSRRSFLGKSATLGAVGLVAGWTPAFVIQPAEAAASSCPAPAGFPAGLELYRRAFRNWSGEIAADDLWSCAPRTNEEVLAVVNWAWQNGFKVRPRGMGHNWSPLLLKGGENCESRIVLVETSRYLTRVRIDAQGEFGLFSAQTGVTMEALLKQLERVKLGFVATPAPGDLTLGGVLAIDGHGTGIPAQGESRLPGQSYGSLSNSIVALTAVVWDGAAGQYVLKTFRRDDPACAPFLVHLGRAFIVEATLQAGVNKRMRCQSYVNIPASEMFAAAGSGGRTFDSFLQKSGRAEAIWFPFTDKPWLKVWTPTPRCPFGARAVNGPFNYPFSDNIPKALSDLLAAINTGHPELTPLLGKLQYDLVVGGMALTLGYDLWGWSKDLLLYIKPSTLRVTANGYAVLTRRRDVQRVINEFYLQYQTMVAAYRANGHYPMNGPVEIRVSGLDQPGESIVPGAQVPSLSAIRPRPDQPEWDTAIWLDILSLPGTPQANAFYHEFEAWLFDHFSGDYASLRVEWSKGWGYSPAAAWDEPTVVDQLVAQSLRQGLVADNDWDSAVRQLNEADPHRLFSSPLLDRLMP