Study : PA4852 (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: FNR_A_2(4XP7) / Model_10(4XP7/A) = [6.0] Download1136.1245.67MSVVRIGPYTLPNRLILAPMAGVTDRPFRQLCRRLGAGMVVSEMVTSDVRLWNSRKSRLRLIHDGEDEPRSVQIAGGDPAMLAEAAQRNVELGAQIIDINMGCPAKKVCNKAAGSALLRDEALVAEILDAVVRAVDVPVTLKIRTGWDRDNRNGVTVAKLAEQAGIQALAVHGRTRADLYTGEAEYETIAAIKQAVSIPVFANGDIDSPEKARKVIEQTGVDALLIGRAAQGRPWIFREIDHYLRTGEHLPAAPLPEVQSILLEHLAELHLFYGEEMGVRIARKHVGWYLATLPGAREFRAQFNRLQDTDAQCASVRQFFAERQNNGTGVAA
Complex: FMN_A_5(1VHN) / Model_113(1VHN/A) = [7.1] Download917.2022.00MSVVRIGPYTLPNRLILAPMAGVTDRPFRQLCRRLGAGMVVSEMVTSDVRLWNSRKSRLRLIHDGEDEPRSVQIAGGDPAMLAEAAQRNVELGAQIIDINMGCPAKKVCNKAAGSALLRDEALVAEILDAVVRAVDVPVTLKIRTGWDRDNRNGVTVAKLAEQAGIQALAVHGRTRADLYTGEAEYETIAAIKQAVSIPVFANGDIDSPEKARKVIEQTGVDALLIGRAAQGRPWIFREIDHYLRTGEHLPAAPLPEVQSILLEHLAELHLFYGEEMGVRIARKHVGWYLATLPGAREFRAQFNRLQDTDAQCASVRQFFAERQNNGTGVAA
Complex: FMN_A_5(1VHN) / Model_1(1VHN/A) = [8.6] Download659.7624.85MSVVRIGPYTLPNRLILAPMAGVTDRPFRQLCRRLGAGMVVSEMVTSDVRLWNSRKSRLRLIHDGEDEPRSVQIAGGDPAMLAEAAQRNVELGAQIIDINMGCPAKKVCNKAAGSALLRDEALVAEILDAVVRAVDVPVTLKIRTGWDRDNRNGVTVAKLAEQAGIQALAVHGRTRADLYTGEAEYETIAAIKQAVSIPVFANGDIDSPEKARKVIEQTGVDALLIGRAAQGRPWIFREIDHYLRTGEHLPAAPLPEVQSILLEHLAELHLFYGEEMGVRIARKHVGWYLATLPGAREFRAQFNRLQDTDAQCASVRQFFAERQNNGTGVAA
Complex: FMN_A_5(1VHN) / Model_123(1VHN/A) = [8.6] Download1030.2324.85MSVVRIGPYTLPNRLILAPMAGVTDRPFRQLCRRLGAGMVVSEMVTSDVRLWNSRKSRLRLIHDGEDEPRSVQIAGGDPAMLAEAAQRNVELGAQIIDINMGCPAKKVCNKAAGSALLRDEALVAEILDAVVRAVDVPVTLKIRTGWDRDNRNGVTVAKLAEQAGIQALAVHGRTRADLYTGEAEYETIAAIKQAVSIPVFANGDIDSPEKARKVIEQTGVDALLIGRAAQGRPWIFREIDHYLRTGEHLPAAPLPEVQSILLEHLAELHLFYGEEMGVRIARKHVGWYLATLPGAREFRAQFNRLQDTDAQCASVRQFFAERQNNGTGVAA
Complex: FMN_A_2(4BF9) / Model_6(4BF9/A) = [9.8] Download924.0716.79MSVVRIGPYTLPNRLILAPMAGVTDRPFRQLCRRLGAGMVVSEMVTSDVRLWNSRKSRLRLIHDGEDEPRSVQIAGGDPAMLAEAAQRNVELGAQIIDINMGCPAKKVCNKAAGSALLRDEALVAEILDAVVRAVDVPVTLKIRTGWDRDNRNGVTVAKLAEQAGIQALAVHGRTRADLYTGEAEYETIAAIKQAVSIPVFANGDIDSPEKARKVIEQTGVDALLIGRAAQGRPWIFREIDHYLRTGEHLPAAPLPEVQSILLEHLAELHLFYGEEMGVRIARKHVGWYLATLPGAREFRAQFNRLQDTDAQCASVRQFFAERQNNGTGVAA
Consensus
[pKd Mean = 8.02]		-933
(s=158)		26
(s=9)		MSVVRIGPYTLPNRLILAPMAGVTDRPFRQLCRRLGAGMVVSEMVTSDVRLWNSRKSRLRLIHDGEDEPRSVQIAGGDPAMLAEAAQRNVELGAQIIDINMGCPAKKVCNKAAGSALLRDEALVAEILDAVVRAVDVPVTLKIRTGWDRDNRNGVTVAKLAEQAGIQALAVHGRTRADLYTGEAEYETIAAIKQAVSIPVFANGDIDSPEKARKVIEQTGVDALLIGRAAQGRPWIFREIDHYLRTGEHLPAAPLPEVQSILLEHLAELHLFYGEEMGVRIARKHVGWYLATLPGAREFRAQFNRLQDTDAQCASVRQFFAERQNNGTGVAA