Study : PA1737 (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: CAA_C_3(1M75) / Model_55(1M75/A) = [5.1] Download2468.3832.50MTDAIRYEKGQDNVVVLTMDMPGQSANTMNGVYREAMAKTIARLEAEKEGIAGVVLTSAKKTFFAGGDLNELIKVTKADAPAFYQGILELKGQLRRLETLGKPVVAAINGAALGGGWEICLACHHRIALDNPGVQLGLPEVTLGLLPGGGGIVRMVRLLGLEKALPYLAEGKKVRPAEALKAGLIHELADSPEEMLEKARAWILANPAAKQPWDSAGYKIPGGTPASPNVAQMLAIAPSVLRDKTKGCFPAPEKIMCAAVEGAQVDFDTAQLIEARYFTELTTGQVAKNMIGTFWFQLNEINAGKSRPQGYPVRATKKVGVLGAGMMGAGIAYVSAAAGIEVVLKDVSLEAAEKGKAYSARLLDKKVARGHLSAEKRDAFLARIVPSVSEADFEGCDLIIEAVFEDRALKGKVTAEAEKHALADAVVASNTSTLPITGLAQAVARPEKFIGLHFFSPVDKMPLVEIIRGEKTSDETLARGFDYVLQIKKTPIVVNDSRGFFTSRVFGTFTNEGIAMLGEGVSAAMIDNQARQAGMPVGPLAISDEVSLSLMTHIRNQTARDLEAEGKALPTHPAFAVIDLMVNEYKRPGKAAGAGFYDYPANGRKHLWAELKSRFEKPDAQISAEDVRDRLLFIQAIETVRCVEEGVLHSTADANIGSIFGIGFAAWSGGALQFINQYGLKDFIARAQYLVEQYGERFEPPALLLEKAAKGELF
Complex: CAA_D_4(1M75) / Model_54(1M75/B) = [5.3] Download2531.2730.59MTDAIRYEKGQDNVVVLTMDMPGQSANTMNGVYREAMAKTIARLEAEKEGIAGVVLTSAKKTFFAGGDLNELIKVTKADAPAFYQGILELKGQLRRLETLGKPVVAAINGAALGGGWEICLACHHRIALDNPGVQLGLPEVTLGLLPGGGGIVRMVRLLGLEKALPYLAEGKKVRPAEALKAGLIHELADSPEEMLEKARAWILANPAAKQPWDSAGYKIPGGTPASPNVAQMLAIAPSVLRDKTKGCFPAPEKIMCAAVEGAQVDFDTAQLIEARYFTELTTGQVAKNMIGTFWFQLNEINAGKSRPQGYPVRATKKVGVLGAGMMGAGIAYVSAAAGIEVVLKDVSLEAAEKGKAYSARLLDKKVARGHLSAEKRDAFLARIVPSVSEADFEGCDLIIEAVFEDRALKGKVTAEAEKHALADAVVASNTSTLPITGLAQAVARPEKFIGLHFFSPVDKMPLVEIIRGEKTSDETLARGFDYVLQIKKTPIVVNDSRGFFTSRVFGTFTNEGIAMLGEGVSAAMIDNQARQAGMPVGPLAISDEVSLSLMTHIRNQTARDLEAEGKALPTHPAFAVIDLMVNEYKRPGKAAGAGFYDYPANGRKHLWAELKSRFEKPDAQISAEDVRDRLLFIQAIETVRCVEEGVLHSTADANIGSIFGIGFAAWSGGALQFINQYGLKDFIARAQYLVEQYGERFEPPALLLEKAAKGELF
Complex: CAA_D_4(1F0Y) / Model_60(1F0Y/B) = [5.6] Download2617.6130.59MTDAIRYEKGQDNVVVLTMDMPGQSANTMNGVYREAMAKTIARLEAEKEGIAGVVLTSAKKTFFAGGDLNELIKVTKADAPAFYQGILELKGQLRRLETLGKPVVAAINGAALGGGWEICLACHHRIALDNPGVQLGLPEVTLGLLPGGGGIVRMVRLLGLEKALPYLAEGKKVRPAEALKAGLIHELADSPEEMLEKARAWILANPAAKQPWDSAGYKIPGGTPASPNVAQMLAIAPSVLRDKTKGCFPAPEKIMCAAVEGAQVDFDTAQLIEARYFTELTTGQVAKNMIGTFWFQLNEINAGKSRPQGYPVRATKKVGVLGAGMMGAGIAYVSAAAGIEVVLKDVSLEAAEKGKAYSARLLDKKVARGHLSAEKRDAFLARIVPSVSEADFEGCDLIIEAVFEDRALKGKVTAEAEKHALADAVVASNTSTLPITGLAQAVARPEKFIGLHFFSPVDKMPLVEIIRGEKTSDETLARGFDYVLQIKKTPIVVNDSRGFFTSRVFGTFTNEGIAMLGEGVSAAMIDNQARQAGMPVGPLAISDEVSLSLMTHIRNQTARDLEAEGKALPTHPAFAVIDLMVNEYKRPGKAAGAGFYDYPANGRKHLWAELKSRFEKPDAQISAEDVRDRLLFIQAIETVRCVEEGVLHSTADANIGSIFGIGFAAWSGGALQFINQYGLKDFIARAQYLVEQYGERFEPPALLLEKAAKGELF
Complex: NAD_B_6(4KUG) / Model_46(4KUG/B) = [8.6] Download1820.7123.06MTDAIRYEKGQDNVVVLTMDMPGQSANTMNGVYREAMAKTIARLEAEKEGIAGVVLTSAKKTFFAGGDLNELIKVTKADAPAFYQGILELKGQLRRLETLGKPVVAAINGAALGGGWEICLACHHRIALDNPGVQLGLPEVTLGLLPGGGGIVRMVRLLGLEKALPYLAEGKKVRPAEALKAGLIHELADSPEEMLEKARAWILANPAAKQPWDSAGYKIPGGTPASPNVAQMLAIAPSVLRDKTKGCFPAPEKIMCAAVEGAQVDFDTAQLIEARYFTELTTGQVAKNMIGTFWFQLNEINAGKSRPQGYPVRATKKVGVLGAGMMGAGIAYVSAAAGIEVVLKDVSLEAAEKGKAYSARLLDKKVARGHLSAEKRDAFLARIVPSVSEADFEGCDLIIEAVFEDRALKGKVTAEAEKHALADAVVASNTSTLPITGLAQAVARPEKFIGLHFFSPVDKMPLVEIIRGEKTSDETLARGFDYVLQIKKTPIVVNDSRGFFTSRVFGTFTNEGIAMLGEGVSAAMIDNQARQAGMPVGPLAISDEVSLSLMTHIRNQTARDLEAEGKALPTHPAFAVIDLMVNEYKRPGKAAGAGFYDYPANGRKHLWAELKSRFEKPDAQISAEDVRDRLLFIQAIETVRCVEEGVLHSTADANIGSIFGIGFAAWSGGALQFINQYGLKDFIARAQYLVEQYGERFEPPALLLEKAAKGELF
Complex: NAD_C_7(4KUG) / Model_45(4KUG/C) = [8.6] Download1957.7723.06MTDAIRYEKGQDNVVVLTMDMPGQSANTMNGVYREAMAKTIARLEAEKEGIAGVVLTSAKKTFFAGGDLNELIKVTKADAPAFYQGILELKGQLRRLETLGKPVVAAINGAALGGGWEICLACHHRIALDNPGVQLGLPEVTLGLLPGGGGIVRMVRLLGLEKALPYLAEGKKVRPAEALKAGLIHELADSPEEMLEKARAWILANPAAKQPWDSAGYKIPGGTPASPNVAQMLAIAPSVLRDKTKGCFPAPEKIMCAAVEGAQVDFDTAQLIEARYFTELTTGQVAKNMIGTFWFQLNEINAGKSRPQGYPVRATKKVGVLGAGMMGAGIAYVSAAAGIEVVLKDVSLEAAEKGKAYSARLLDKKVARGHLSAEKRDAFLARIVPSVSEADFEGCDLIIEAVFEDRALKGKVTAEAEKHALADAVVASNTSTLPITGLAQAVARPEKFIGLHFFSPVDKMPLVEIIRGEKTSDETLARGFDYVLQIKKTPIVVNDSRGFFTSRVFGTFTNEGIAMLGEGVSAAMIDNQARQAGMPVGPLAISDEVSLSLMTHIRNQTARDLEAEGKALPTHPAFAVIDLMVNEYKRPGKAAGAGFYDYPANGRKHLWAELKSRFEKPDAQISAEDVRDRLLFIQAIETVRCVEEGVLHSTADANIGSIFGIGFAAWSGGALQFINQYGLKDFIARAQYLVEQYGERFEPPALLLEKAAKGELF
Consensus
[pKd Mean = 6.64]		-2279
(s=324)		27
(s=4)		MTDAIRYEKGQDNVVVLTMDMPGQSANTMNGVYREAMAKTIARLEAEKEGIAGVVLTSAKKTFFAGGDLNELIKVTKADAPAFYQGILELKGQLRRLETLGKPVVAAINGAALGGGWEICLACHHRIALDNPGVQLGLPEVTLGLLPGGGGIVRMVRLLGLEKALPYLAEGKKVRPAEALKAGLIHELADSPEEMLEKARAWILANPAAKQPWDSAGYKIPGGTPASPNVAQMLAIAPSVLRDKTKGCFPAPEKIMCAAVEGAQVDFDTAQLIEARYFTELTTGQVAKNMIGTFWFQLNEINAGKSRPQGYPVRATKKVGVLGAGMMGAGIAYVSAAAGIEVVLKDVSLEAAEKGKAYSARLLDKKVARGHLSAEKRDAFLARIVPSVSEADFEGCDLIIEAVFEDRALKGKVTAEAEKHALADAVVASNTSTLPITGLAQAVARPEKFIGLHFFSPVDKMPLVEIIRGEKTSDETLARGFDYVLQIKKTPIVVNDSRGFFTSRVFGTFTNEGIAMLGEGVSAAMIDNQARQAGMPVGPLAISDEVSLSLMTHIRNQTARDLEAEGKALPTHPAFAVIDLMVNEYKRPGKAAGAGFYDYPANGRKHLWAELKSRFEKPDAQISAEDVRDRLLFIQAIETVRCVEEGVLHSTADANIGSIFGIGFAAWSGGALQFINQYGLKDFIARAQYLVEQYGERFEPPALLLEKAAKGELF