Study : bsu30950 (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: GOL_A_4(3L01) / Model_13(3L01/A) = [3.3] Download538.4110.77MKILFAVSECTPFVKSGGLADVAGALPKALARLGNEVAVMLPKYSQIPEPWKKRMKKQAECTVAVGWRQQYCGIEHMAENDVNYYFIDNEYYFNRDSLYGHYDDGERFAFFSRAVLEAAKVVNVQADIVHTHDWHTAMVNYLLKEEYRKHPFYERMKSVLTIHNLQFQGIFPPDVTHDLLGLEMDHFHYERLECNGFVNFMKAGIIAADHVTTVSPTYRNEIMTPYYGEQLEQVLQYREDDVTGILNGIDDTFYQPKSDPYIEAQYDSGDLACKLENKTKLQQRMGLPEKNDIPLISMVTRLTKQKGLDLVRRIMHELLEEQDIQLVVLGTGEREFEDYFRYAEFAFHEKCRAYIGFDEPLAHQIYAGSDMFLMPSKFEPCGLGQLIALQYGAIPIVRETGGLYDTVRAYQEEEGTGNGFTFSAFNAHDLKFTIERALSFYCQQDVWKSIVKTAMNADYSWGKSAKEYQRIFEQVTRSGRDVLE
Complex: ADP_C_3(1RZU) / Model_9(1RZU/A) = [3.5] Download1518.0221.48MKILFAVSECTPFVKSGGLADVAGALPKALARLGNEVAVMLPKYSQIPEPWKKRMKKQAECTVAVGWRQQYCGIEHMAENDVNYYFIDNEYYFNRDSLYGHYDDGERFAFFSRAVLEAAKVVNVQADIVHTHDWHTAMVNYLLKEEYRKHPFYERMKSVLTIHNLQFQGIFPPDVTHDLLGLEMDHFHYERLECNGFVNFMKAGIIAADHVTTVSPTYRNEIMTPYYGEQLEQVLQYREDDVTGILNGIDDTFYQPKSDPYIEAQYDSGDLACKLENKTKLQQRMGLPEKNDIPLISMVTRLTKQKGLDLVRRIMHELLEEQDIQLVVLGTGEREFEDYFRYAEFAFHEKCRAYIGFDEPLAHQIYAGSDMFLMPSKFEPCGLGQLIALQYGAIPIVRETGGLYDTVRAYQEEEGTGNGFTFSAFNAHDLKFTIERALSFYCQQDVWKSIVKTAMNADYSWGKSAKEYQRIFEQVTRSGRDVLE
Complex: ADP_C_3(1RZU) / Model_22(1RZU/A) = [3.5] Download1517.6421.48MKILFAVSECTPFVKSGGLADVAGALPKALARLGNEVAVMLPKYSQIPEPWKKRMKKQAECTVAVGWRQQYCGIEHMAENDVNYYFIDNEYYFNRDSLYGHYDDGERFAFFSRAVLEAAKVVNVQADIVHTHDWHTAMVNYLLKEEYRKHPFYERMKSVLTIHNLQFQGIFPPDVTHDLLGLEMDHFHYERLECNGFVNFMKAGIIAADHVTTVSPTYRNEIMTPYYGEQLEQVLQYREDDVTGILNGIDDTFYQPKSDPYIEAQYDSGDLACKLENKTKLQQRMGLPEKNDIPLISMVTRLTKQKGLDLVRRIMHELLEEQDIQLVVLGTGEREFEDYFRYAEFAFHEKCRAYIGFDEPLAHQIYAGSDMFLMPSKFEPCGLGQLIALQYGAIPIVRETGGLYDTVRAYQEEEGTGNGFTFSAFNAHDLKFTIERALSFYCQQDVWKSIVKTAMNADYSWGKSAKEYQRIFEQVTRSGRDVLE
Complex: ADP_C_3(1RZU) / Model_35(1RZU/A) = [3.6] Download1635.9821.60MKILFAVSECTPFVKSGGLADVAGALPKALARLGNEVAVMLPKYSQIPEPWKKRMKKQAECTVAVGWRQQYCGIEHMAENDVNYYFIDNEYYFNRDSLYGHYDDGERFAFFSRAVLEAAKVVNVQADIVHTHDWHTAMVNYLLKEEYRKHPFYERMKSVLTIHNLQFQGIFPPDVTHDLLGLEMDHFHYERLECNGFVNFMKAGIIAADHVTTVSPTYRNEIMTPYYGEQLEQVLQYREDDVTGILNGIDDTFYQPKSDPYIEAQYDSGDLACKLENKTKLQQRMGLPEKNDIPLISMVTRLTKQKGLDLVRRIMHELLEEQDIQLVVLGTGEREFEDYFRYAEFAFHEKCRAYIGFDEPLAHQIYAGSDMFLMPSKFEPCGLGQLIALQYGAIPIVRETGGLYDTVRAYQEEEGTGNGFTFSAFNAHDLKFTIERALSFYCQQDVWKSIVKTAMNADYSWGKSAKEYQRIFEQVTRSGRDVLE
Complex: ADP_A_2(3VUF) / Model_12(3VUF/A) = [5.2] Download1163.4318.12MKILFAVSECTPFVKSGGLADVAGALPKALARLGNEVAVMLPKYSQIPEPWKKRMKKQAECTVAVGWRQQYCGIEHMAENDVNYYFIDNEYYFNRDSLYGHYDDGERFAFFSRAVLEAAKVVNVQADIVHTHDWHTAMVNYLLKEEYRKHPFYERMKSVLTIHNLQFQGIFPPDVTHDLLGLEMDHFHYERLECNGFVNFMKAGIIAADHVTTVSPTYRNEIMTPYYGEQLEQVLQYREDDVTGILNGIDDTFYQPKSDPYIEAQYDSGDLACKLENKTKLQQRMGLPEKNDIPLISMVTRLTKQKGLDLVRRIMHELLEEQDIQLVVLGTGEREFEDYFRYAEFAFHEKCRAYIGFDEPLAHQIYAGSDMFLMPSKFEPCGLGQLIALQYGAIPIVRETGGLYDTVRAYQEEEGTGNGFTFSAFNAHDLKFTIERALSFYCQQDVWKSIVKTAMNADYSWGKSAKEYQRIFEQVTRSGRDVLE
Consensus
[pKd Mean = 3.82]		-1274
(s=400)		18
(s=4)		MKILFAVSECTPFVKSGGLADVAGALPKALARLGNEVAVMLPKYSQIPEPWKKRMKKQAECTVAVGWRQQYCGIEHMAENDVNYYFIDNEYYFNRDSLYGHYDDGERFAFFSRAVLEAAKVVNVQADIVHTHDWHTAMVNYLLKEEYRKHPFYERMKSVLTIHNLQFQGIFPPDVTHDLLGLEMDHFHYERLECNGFVNFMKAGIIAADHVTTVSPTYRNEIMTPYYGEQLEQVLQYREDDVTGILNGIDDTFYQPKSDPYIEAQYDSGDLACKLENKTKLQQRMGLPEKNDIPLISMVTRLTKQKGLDLVRRIMHELLEEQDIQLVVLGTGEREFEDYFRYAEFAFHEKCRAYIGFDEPLAHQIYAGSDMFLMPSKFEPCGLGQLIALQYGAIPIVRETGGLYDTVRAYQEEEGTGNGFTFSAFNAHDLKFTIERALSFYCQQDVWKSIVKTAMNADYSWGKSAKEYQRIFEQVTRSGRDVLE