Study : bsu10380 (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] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C5_S1
Complex: HEM_A_3(1OR6) / Model_2(1OR6/A) = [10.0] Download440.7415.74MLFKKDRKQETAYFSDSNGQQKNRIQLTNKHADVKKQLKMVRLGDAELYVLEQLQPLIQENIVNIVDAFYKNLDHESSLMDIINDHSSVDRLKQTLKRHIQEMFAGVIDDEFIEKRNRIASIHLRIGLLPKWYMGAFQELLLSMIDIYEASITNQQELLKAIKATTKILNLEQQLVLEAFQSEYNQTRDEQEEKKNLLHQKIQETSGSIANLFSETSRSVQELVDKSEGISQASKAGTVTSSTVEEKSIGGKKELEVQQKQMNKIDTSLVQIEKEMVKLDEIAQQIEKIFGIVTGIAEQTNLLSLNASIESARAGEHGKGFAVVANEVRKLSEDTKKTVSTVSELVNNTNTQINIVSKHIKDVNELVSESKEKMTQINRLFDEIVHSMKISKEQSGKIDVDLQAFLGGLQEVSRAVSHVAASVDSLVILTEE
Complex: HEM_A_5(1OR4) / Model_22(1OR4/A) = [11.1] Download378.5028.15MLFKKDRKQETAYFSDSNGQQKNRIQLTNKHADVKKQLKMVRLGDAELYVLEQLQPLIQENIVNIVDAFYKNLDHESSLMDIINDHSSVDRLKQTLKRHIQEMFAGVIDDEFIEKRNRIASIHLRIGLLPKWYMGAFQELLLSMIDIYEASITNQQELLKAIKATTKILNLEQQLVLEAFQSEYNQTRDEQEEKKNLLHQKIQETSGSIANLFSETSRSVQELVDKSEGISQASKAGTVTSSTVEEKSIGGKKELEVQQKQMNKIDTSLVQIEKEMVKLDEIAQQIEKIFGIVTGIAEQTNLLSLNASIESARAGEHGKGFAVVANEVRKLSEDTKKTVSTVSELVNNTNTQINIVSKHIKDVNELVSESKEKMTQINRLFDEIVHSMKISKEQSGKIDVDLQAFLGGLQEVSRAVSHVAASVDSLVILTEE
Complex: HEM_A_5(1OR4) / Model_1(1OR4/A) = [11.1] Download470.0529.28MLFKKDRKQETAYFSDSNGQQKNRIQLTNKHADVKKQLKMVRLGDAELYVLEQLQPLIQENIVNIVDAFYKNLDHESSLMDIINDHSSVDRLKQTLKRHIQEMFAGVIDDEFIEKRNRIASIHLRIGLLPKWYMGAFQELLLSMIDIYEASITNQQELLKAIKATTKILNLEQQLVLEAFQSEYNQTRDEQEEKKNLLHQKIQETSGSIANLFSETSRSVQELVDKSEGISQASKAGTVTSSTVEEKSIGGKKELEVQQKQMNKIDTSLVQIEKEMVKLDEIAQQIEKIFGIVTGIAEQTNLLSLNASIESARAGEHGKGFAVVANEVRKLSEDTKKTVSTVSELVNNTNTQINIVSKHIKDVNELVSESKEKMTQINRLFDEIVHSMKISKEQSGKIDVDLQAFLGGLQEVSRAVSHVAASVDSLVILTEE
Complex: HEM_A_5(1OR4) / Model_40(1OR4/A) = [11.1] Download514.5129.28MLFKKDRKQETAYFSDSNGQQKNRIQLTNKHADVKKQLKMVRLGDAELYVLEQLQPLIQENIVNIVDAFYKNLDHESSLMDIINDHSSVDRLKQTLKRHIQEMFAGVIDDEFIEKRNRIASIHLRIGLLPKWYMGAFQELLLSMIDIYEASITNQQELLKAIKATTKILNLEQQLVLEAFQSEYNQTRDEQEEKKNLLHQKIQETSGSIANLFSETSRSVQELVDKSEGISQASKAGTVTSSTVEEKSIGGKKELEVQQKQMNKIDTSLVQIEKEMVKLDEIAQQIEKIFGIVTGIAEQTNLLSLNASIESARAGEHGKGFAVVANEVRKLSEDTKKTVSTVSELVNNTNTQINIVSKHIKDVNELVSESKEKMTQINRLFDEIVHSMKISKEQSGKIDVDLQAFLGGLQEVSRAVSHVAASVDSLVILTEE
Complex: HEM_B_6(1OR4) / Model_18(1OR4/B) = [11.6] Download405.0830.37MLFKKDRKQETAYFSDSNGQQKNRIQLTNKHADVKKQLKMVRLGDAELYVLEQLQPLIQENIVNIVDAFYKNLDHESSLMDIINDHSSVDRLKQTLKRHIQEMFAGVIDDEFIEKRNRIASIHLRIGLLPKWYMGAFQELLLSMIDIYEASITNQQELLKAIKATTKILNLEQQLVLEAFQSEYNQTRDEQEEKKNLLHQKIQETSGSIANLFSETSRSVQELVDKSEGISQASKAGTVTSSTVEEKSIGGKKELEVQQKQMNKIDTSLVQIEKEMVKLDEIAQQIEKIFGIVTGIAEQTNLLSLNASIESARAGEHGKGFAVVANEVRKLSEDTKKTVSTVSELVNNTNTQINIVSKHIKDVNELVSESKEKMTQINRLFDEIVHSMKISKEQSGKIDVDLQAFLGGLQEVSRAVSHVAASVDSLVILTEE
Consensus
[pKd Mean = 10.98]		-441
(s=47)		26
(s=5)		MLFKKDRKQETAYFSDSNGQQKNRIQLTNKHADVKKQLKMVRLGDAELYVLEQLQPLIQENIVNIVDAFYKNLDHESSLMDIINDHSSVDRLKQTLKRHIQEMFAGVIDDEFIEKRNRIASIHLRIGLLPKWYMGAFQELLLSMIDIYEASITNQQELLKAIKATTKILNLEQQLVLEAFQSEYNQTRDEQEEKKNLLHQKIQETSGSIANLFSETSRSVQELVDKSEGISQASKAGTVTSSTVEEKSIGGKKELEVQQKQMNKIDTSLVQIEKEMVKLDEIAQQIEKIFGIVTGIAEQTNLLSLNASIESARAGEHGKGFAVVANEVRKLSEDTKKTVSTVSELVNNTNTQINIVSKHIKDVNELVSESKEKMTQINRLFDEIVHSMKISKEQSGKIDVDLQAFLGGLQEVSRAVSHVAASVDSLVILTEE