Study : jhp_0249 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C4_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 C4_S1
Complex: ADP_D_6(4FD2) / Model_23(4FD2/D) = [6.2] Download1019.3327.59MNLFEKMTDQLHETLDSAIALALHHKNAEVTPMHMLFAMLNNSQGILIQALQKMPVDIEALKLSVQSELNKFAKVSQISKQNIQLNQALIQSLENAQGLMAKRGDSFIATDAYLLANMNLFESVLKPYLDTKELQKTLESLRKGRTIQDKNDDSNLESLEKFGIDLTQKALENKLDPVIGRDEEIIRMMQILIRKTKNNPILLGEPGVGKTAVVEGLAQRIVNKEVPKTLLNKRVVALDLSLLVAGAKYRGEFEERLKKVIEEVKKSANVILFIDEIHTIVGAGASEGGMDAANILKPALARGELHTIGATTLKEYRKYFEKDMALQRRFQPILLNEPSINEALQILRGLKETLETHHNITINDSALIASAKLSSRYITDRFLPDKAIDLIDEGAAQLKMQMESEPAKLSSVKRSIQRLEMEKQALEMENKESNHKRMQEILKELSDLKEEKIQLEAQFENEKEVFKEISRLKMEMEGLKKEAERFKRNGDYQQAAEIEYSKIPEKEKKEKELQHKWETMQQNGALLQNALTENNIAEIVSQWTHIPVQKMLQSEKNRVLNIESELQKRVVGQEKALKAIAKAIKRNKAGLSDSNKPIGSFLFLGPTGVGKTESAKALAQFLFDSDKNLIRIDMSEYMEKHAISRLIGAAPGYVGYEEGGQLTEAVRRKPYSVVLLDEVEKAHPDVFNLLLQVLDEGHLTDSKGVRVDFKNTILILTSNVASGALLEEDLSEADKQKAIKESLRQFFKPEFLNRLDEIISFNALDSHAIINIVGILFENVQKKALERGINITLDEKAKELIAEAGFDRFYGARPLKRALYEMVEDKLAELILEDKIKENDSVAFVVENNEIVPKIK
Complex: ADP_B_5(4FD2) / Model_24(4FD2/B) = [6.4] Download1060.5725.73MNLFEKMTDQLHETLDSAIALALHHKNAEVTPMHMLFAMLNNSQGILIQALQKMPVDIEALKLSVQSELNKFAKVSQISKQNIQLNQALIQSLENAQGLMAKRGDSFIATDAYLLANMNLFESVLKPYLDTKELQKTLESLRKGRTIQDKNDDSNLESLEKFGIDLTQKALENKLDPVIGRDEEIIRMMQILIRKTKNNPILLGEPGVGKTAVVEGLAQRIVNKEVPKTLLNKRVVALDLSLLVAGAKYRGEFEERLKKVIEEVKKSANVILFIDEIHTIVGAGASEGGMDAANILKPALARGELHTIGATTLKEYRKYFEKDMALQRRFQPILLNEPSINEALQILRGLKETLETHHNITINDSALIASAKLSSRYITDRFLPDKAIDLIDEGAAQLKMQMESEPAKLSSVKRSIQRLEMEKQALEMENKESNHKRMQEILKELSDLKEEKIQLEAQFENEKEVFKEISRLKMEMEGLKKEAERFKRNGDYQQAAEIEYSKIPEKEKKEKELQHKWETMQQNGALLQNALTENNIAEIVSQWTHIPVQKMLQSEKNRVLNIESELQKRVVGQEKALKAIAKAIKRNKAGLSDSNKPIGSFLFLGPTGVGKTESAKALAQFLFDSDKNLIRIDMSEYMEKHAISRLIGAAPGYVGYEEGGQLTEAVRRKPYSVVLLDEVEKAHPDVFNLLLQVLDEGHLTDSKGVRVDFKNTILILTSNVASGALLEEDLSEADKQKAIKESLRQFFKPEFLNRLDEIISFNALDSHAIINIVGILFENVQKKALERGINITLDEKAKELIAEAGFDRFYGARPLKRALYEMVEDKLAELILEDKIKENDSVAFVVENNEIVPKIK
Complex: ADP_A_2(4LJ5) / Model_4(4LJ5/A) = [6.6] Download1165.6723.93MNLFEKMTDQLHETLDSAIALALHHKNAEVTPMHMLFAMLNNSQGILIQALQKMPVDIEALKLSVQSELNKFAKVSQISKQNIQLNQALIQSLENAQGLMAKRGDSFIATDAYLLANMNLFESVLKPYLDTKELQKTLESLRKGRTIQDKNDDSNLESLEKFGIDLTQKALENKLDPVIGRDEEIIRMMQILIRKTKNNPILLGEPGVGKTAVVEGLAQRIVNKEVPKTLLNKRVVALDLSLLVAGAKYRGEFEERLKKVIEEVKKSANVILFIDEIHTIVGAGASEGGMDAANILKPALARGELHTIGATTLKEYRKYFEKDMALQRRFQPILLNEPSINEALQILRGLKETLETHHNITINDSALIASAKLSSRYITDRFLPDKAIDLIDEGAAQLKMQMESEPAKLSSVKRSIQRLEMEKQALEMENKESNHKRMQEILKELSDLKEEKIQLEAQFENEKEVFKEISRLKMEMEGLKKEAERFKRNGDYQQAAEIEYSKIPEKEKKEKELQHKWETMQQNGALLQNALTENNIAEIVSQWTHIPVQKMLQSEKNRVLNIESELQKRVVGQEKALKAIAKAIKRNKAGLSDSNKPIGSFLFLGPTGVGKTESAKALAQFLFDSDKNLIRIDMSEYMEKHAISRLIGAAPGYVGYEEGGQLTEAVRRKPYSVVLLDEVEKAHPDVFNLLLQVLDEGHLTDSKGVRVDFKNTILILTSNVASGALLEEDLSEADKQKAIKESLRQFFKPEFLNRLDEIISFNALDSHAIINIVGILFENVQKKALERGINITLDEKAKELIAEAGFDRFYGARPLKRALYEMVEDKLAELILEDKIKENDSVAFVVENNEIVPKIK
Complex: ADP_A_4(4FD2) / Model_10(4FD2/A) = [6.7] Download996.4027.59MNLFEKMTDQLHETLDSAIALALHHKNAEVTPMHMLFAMLNNSQGILIQALQKMPVDIEALKLSVQSELNKFAKVSQISKQNIQLNQALIQSLENAQGLMAKRGDSFIATDAYLLANMNLFESVLKPYLDTKELQKTLESLRKGRTIQDKNDDSNLESLEKFGIDLTQKALENKLDPVIGRDEEIIRMMQILIRKTKNNPILLGEPGVGKTAVVEGLAQRIVNKEVPKTLLNKRVVALDLSLLVAGAKYRGEFEERLKKVIEEVKKSANVILFIDEIHTIVGAGASEGGMDAANILKPALARGELHTIGATTLKEYRKYFEKDMALQRRFQPILLNEPSINEALQILRGLKETLETHHNITINDSALIASAKLSSRYITDRFLPDKAIDLIDEGAAQLKMQMESEPAKLSSVKRSIQRLEMEKQALEMENKESNHKRMQEILKELSDLKEEKIQLEAQFENEKEVFKEISRLKMEMEGLKKEAERFKRNGDYQQAAEIEYSKIPEKEKKEKELQHKWETMQQNGALLQNALTENNIAEIVSQWTHIPVQKMLQSEKNRVLNIESELQKRVVGQEKALKAIAKAIKRNKAGLSDSNKPIGSFLFLGPTGVGKTESAKALAQFLFDSDKNLIRIDMSEYMEKHAISRLIGAAPGYVGYEEGGQLTEAVRRKPYSVVLLDEVEKAHPDVFNLLLQVLDEGHLTDSKGVRVDFKNTILILTSNVASGALLEEDLSEADKQKAIKESLRQFFKPEFLNRLDEIISFNALDSHAIINIVGILFENVQKKALERGINITLDEKAKELIAEAGFDRFYGARPLKRALYEMVEDKLAELILEDKIKENDSVAFVVENNEIVPKIK
Complex: ACP_A_2(4LJ9) / Model_6(4LJ9/A) = [6.7] Download1069.7821.04MNLFEKMTDQLHETLDSAIALALHHKNAEVTPMHMLFAMLNNSQGILIQALQKMPVDIEALKLSVQSELNKFAKVSQISKQNIQLNQALIQSLENAQGLMAKRGDSFIATDAYLLANMNLFESVLKPYLDTKELQKTLESLRKGRTIQDKNDDSNLESLEKFGIDLTQKALENKLDPVIGRDEEIIRMMQILIRKTKNNPILLGEPGVGKTAVVEGLAQRIVNKEVPKTLLNKRVVALDLSLLVAGAKYRGEFEERLKKVIEEVKKSANVILFIDEIHTIVGAGASEGGMDAANILKPALARGELHTIGATTLKEYRKYFEKDMALQRRFQPILLNEPSINEALQILRGLKETLETHHNITINDSALIASAKLSSRYITDRFLPDKAIDLIDEGAAQLKMQMESEPAKLSSVKRSIQRLEMEKQALEMENKESNHKRMQEILKELSDLKEEKIQLEAQFENEKEVFKEISRLKMEMEGLKKEAERFKRNGDYQQAAEIEYSKIPEKEKKEKELQHKWETMQQNGALLQNALTENNIAEIVSQWTHIPVQKMLQSEKNRVLNIESELQKRVVGQEKALKAIAKAIKRNKAGLSDSNKPIGSFLFLGPTGVGKTESAKALAQFLFDSDKNLIRIDMSEYMEKHAISRLIGAAPGYVGYEEGGQLTEAVRRKPYSVVLLDEVEKAHPDVFNLLLQVLDEGHLTDSKGVRVDFKNTILILTSNVASGALLEEDLSEADKQKAIKESLRQFFKPEFLNRLDEIISFNALDSHAIINIVGILFENVQKKALERGINITLDEKAKELIAEAGFDRFYGARPLKRALYEMVEDKLAELILEDKIKENDSVAFVVENNEIVPKIK
Consensus
[pKd Mean = 6.52]
-1062
(s=58)
25
(s=2)
MNLFEKMTDQLHETLDSAIALALHHKNAEVTPMHMLFAMLNNSQGILIQALQKMPVDIEALKLSVQSELNKFAKVSQISKQNIQLNQALIQSLENAQGLMAKRGDSFIATDAYLLANMNLFESVLKPYLDTKELQKTLESLRKGRTIQDKNDDSNLESLEKFGIDLTQKALENKLDPVIGRDEEIIRMMQILIRKTKNNPILLGEPGVGKTAVVEGLAQRIVNKEVPKTLLNKRVVALDLSLLVAGAKYRGEFEERLKKVIEEVKKSANVILFIDEIHTIVGAGASEGGMDAANILKPALARGELHTIGATTLKEYRKYFEKDMALQRRFQPILLNEPSINEALQILRGLKETLETHHNITINDSALIASAKLSSRYITDRFLPDKAIDLIDEGAAQLKMQMESEPAKLSSVKRSIQRLEMEKQALEMENKESNHKRMQEILKELSDLKEEKIQLEAQFENEKEVFKEISRLKMEMEGLKKEAERFKRNGDYQQAAEIEYSKIPEKEKKEKELQHKWETMQQNGALLQNALTENNIAEIVSQWTHIPVQKMLQSEKNRVLNIESELQKRVVGQEKALKAIAKAIKRNKAGLSDSNKPIGSFLFLGPTGVGKTESAKALAQFLFDSDKNLIRIDMSEYMEKHAISRLIGAAPGYVGYEEGGQLTEAVRRKPYSVVLLDEVEKAHPDVFNLLLQVLDEGHLTDSKGVRVDFKNTILILTSNVASGALLEEDLSEADKQKAIKESLRQFFKPEFLNRLDEIISFNALDSHAIINIVGILFENVQKKALERGINITLDEKAKELIAEAGFDRFYGARPLKRALYEMVEDKLAELILEDKIKENDSVAFVVENNEIVPKIK