Study : bsu40400 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C3_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 C3_S1
Complex: ADP_A_3(4BIX) / Model_11(4BIX/A) = [5.8] Download1389.6425.78MNKVGFFRSIQFKITLIYVLLIIIAMQIIGVYFVNQVEKSLISSYEQSLNQRIDNLSYYIEQEYKSDNDSTVIKDDVSRILNDFTKSDEVREISFVDKSYEVVGSSKPYGEEVAGKQTTDLIFKRIFSTKQSYLRKYYDPKSKIRVLISAKPVMTENQEVVGAIYVVASMEDVFNQMKTINTILASGTGLALVLTALLGIFLARTITHPLSDMRKQAMELAKGNFSRKVKKYGHDEIGQLATTFNHLTRELEDAQAMTEGERRKLASVIAYMTDGVIATNRNGAIILLNSPALELLNVSRETALEMPITSLLGLQENYTFEDLVEQQDSMLLEIERDDELTVLRVNFSVIQREHGKIDGLIAVIYDVTEQEKMDQERREFVANVSHELRTPLTTMRSYLEALAEGAWENKDIAPRFLMVTQNETERMIRLVNDLLQLSKFDSKDYQFNREWIQIVRFMSLIIDRFEMTKEQHVEFIRNLPDRDLYVEIDQDKITQVLDNIISNALKYSPEGGHVTFSIDVNEEEELLYISVKDEGIGIPKKDVEKVFDRFYRVDKARTRKLGGTGLGLAIAKEMVQAHGGDIWADSIEGKGTTITFTLPYKEEQEDDWDEA
Complex: ATP_A_3(4BIV) / Model_15(4BIV/A) = [6.1] Download935.8215.74MNKVGFFRSIQFKITLIYVLLIIIAMQIIGVYFVNQVEKSLISSYEQSLNQRIDNLSYYIEQEYKSDNDSTVIKDDVSRILNDFTKSDEVREISFVDKSYEVVGSSKPYGEEVAGKQTTDLIFKRIFSTKQSYLRKYYDPKSKIRVLISAKPVMTENQEVVGAIYVVASMEDVFNQMKTINTILASGTGLALVLTALLGIFLARTITHPLSDMRKQAMELAKGNFSRKVKKYGHDEIGQLATTFNHLTRELEDAQAMTEGERRKLASVIAYMTDGVIATNRNGAIILLNSPALELLNVSRETALEMPITSLLGLQENYTFEDLVEQQDSMLLEIERDDELTVLRVNFSVIQREHGKIDGLIAVIYDVTEQEKMDQERREFVANVSHELRTPLTTMRSYLEALAEGAWENKDIAPRFLMVTQNETERMIRLVNDLLQLSKFDSKDYQFNREWIQIVRFMSLIIDRFEMTKEQHVEFIRNLPDRDLYVEIDQDKITQVLDNIISNALKYSPEGGHVTFSIDVNEEEELLYISVKDEGIGIPKKDVEKVFDRFYRVDKARTRKLGGTGLGLAIAKEMVQAHGGDIWADSIEGKGTTITFTLPYKEEQEDDWDEA
Complex: ADP_C_8(4BIY) / Model_25(4BIY/C) = [6.3] Download856.1817.96MNKVGFFRSIQFKITLIYVLLIIIAMQIIGVYFVNQVEKSLISSYEQSLNQRIDNLSYYIEQEYKSDNDSTVIKDDVSRILNDFTKSDEVREISFVDKSYEVVGSSKPYGEEVAGKQTTDLIFKRIFSTKQSYLRKYYDPKSKIRVLISAKPVMTENQEVVGAIYVVASMEDVFNQMKTINTILASGTGLALVLTALLGIFLARTITHPLSDMRKQAMELAKGNFSRKVKKYGHDEIGQLATTFNHLTRELEDAQAMTEGERRKLASVIAYMTDGVIATNRNGAIILLNSPALELLNVSRETALEMPITSLLGLQENYTFEDLVEQQDSMLLEIERDDELTVLRVNFSVIQREHGKIDGLIAVIYDVTEQEKMDQERREFVANVSHELRTPLTTMRSYLEALAEGAWENKDIAPRFLMVTQNETERMIRLVNDLLQLSKFDSKDYQFNREWIQIVRFMSLIIDRFEMTKEQHVEFIRNLPDRDLYVEIDQDKITQVLDNIISNALKYSPEGGHVTFSIDVNEEEELLYISVKDEGIGIPKKDVEKVFDRFYRVDKARTRKLGGTGLGLAIAKEMVQAHGGDIWADSIEGKGTTITFTLPYKEEQEDDWDEA
Complex: ADP_A_5(4BIY) / Model_12(4BIY/A) = [6.4] Download1018.9622.29MNKVGFFRSIQFKITLIYVLLIIIAMQIIGVYFVNQVEKSLISSYEQSLNQRIDNLSYYIEQEYKSDNDSTVIKDDVSRILNDFTKSDEVREISFVDKSYEVVGSSKPYGEEVAGKQTTDLIFKRIFSTKQSYLRKYYDPKSKIRVLISAKPVMTENQEVVGAIYVVASMEDVFNQMKTINTILASGTGLALVLTALLGIFLARTITHPLSDMRKQAMELAKGNFSRKVKKYGHDEIGQLATTFNHLTRELEDAQAMTEGERRKLASVIAYMTDGVIATNRNGAIILLNSPALELLNVSRETALEMPITSLLGLQENYTFEDLVEQQDSMLLEIERDDELTVLRVNFSVIQREHGKIDGLIAVIYDVTEQEKMDQERREFVANVSHELRTPLTTMRSYLEALAEGAWENKDIAPRFLMVTQNETERMIRLVNDLLQLSKFDSKDYQFNREWIQIVRFMSLIIDRFEMTKEQHVEFIRNLPDRDLYVEIDQDKITQVLDNIISNALKYSPEGGHVTFSIDVNEEEELLYISVKDEGIGIPKKDVEKVFDRFYRVDKARTRKLGGTGLGLAIAKEMVQAHGGDIWADSIEGKGTTITFTLPYKEEQEDDWDEA
Complex: ADP_A_2(4JAU) / Model_9(4JAU/A) = [6.6] Download952.1921.85MNKVGFFRSIQFKITLIYVLLIIIAMQIIGVYFVNQVEKSLISSYEQSLNQRIDNLSYYIEQEYKSDNDSTVIKDDVSRILNDFTKSDEVREISFVDKSYEVVGSSKPYGEEVAGKQTTDLIFKRIFSTKQSYLRKYYDPKSKIRVLISAKPVMTENQEVVGAIYVVASMEDVFNQMKTINTILASGTGLALVLTALLGIFLARTITHPLSDMRKQAMELAKGNFSRKVKKYGHDEIGQLATTFNHLTRELEDAQAMTEGERRKLASVIAYMTDGVIATNRNGAIILLNSPALELLNVSRETALEMPITSLLGLQENYTFEDLVEQQDSMLLEIERDDELTVLRVNFSVIQREHGKIDGLIAVIYDVTEQEKMDQERREFVANVSHELRTPLTTMRSYLEALAEGAWENKDIAPRFLMVTQNETERMIRLVNDLLQLSKFDSKDYQFNREWIQIVRFMSLIIDRFEMTKEQHVEFIRNLPDRDLYVEIDQDKITQVLDNIISNALKYSPEGGHVTFSIDVNEEEELLYISVKDEGIGIPKKDVEKVFDRFYRVDKARTRKLGGTGLGLAIAKEMVQAHGGDIWADSIEGKGTTITFTLPYKEEQEDDWDEA
Consensus
[pKd Mean = 6.24]
-1030
(s=186)
20
(s=3)
MNKVGFFRSIQFKITLIYVLLIIIAMQIIGVYFVNQVEKSLISSYEQSLNQRIDNLSYYIEQEYKSDNDSTVIKDDVSRILNDFTKSDEVREISFVDKSYEVVGSSKPYGEEVAGKQTTDLIFKRIFSTKQSYLRKYYDPKSKIRVLISAKPVMTENQEVVGAIYVVASMEDVFNQMKTINTILASGTGLALVLTALLGIFLARTITHPLSDMRKQAMELAKGNFSRKVKKYGHDEIGQLATTFNHLTRELEDAQAMTEGERRKLASVIAYMTDGVIATNRNGAIILLNSPALELLNVSRETALEMPITSLLGLQENYTFEDLVEQQDSMLLEIERDDELTVLRVNFSVIQREHGKIDGLIAVIYDVTEQEKMDQERREFVANVSHELRTPLTTMRSYLEALAEGAWENKDIAPRFLMVTQNETERMIRLVNDLLQLSKFDSKDYQFNREWIQIVRFMSLIIDRFEMTKEQHVEFIRNLPDRDLYVEIDQDKITQVLDNIISNALKYSPEGGHVTFSIDVNEEEELLYISVKDEGIGIPKKDVEKVFDRFYRVDKARTRKLGGTGLGLAIAKEMVQAHGGDIWADSIEGKGTTITFTLPYKEEQEDDWDEA