Study : jhp_1452 (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] : 4 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: LMS_A_7(1OBC) / Model_13(1OBC/A) = [6.3] Download629.1120.42MDFINIEKKWQEFWWKNKSFEPKDDFNLPKKYILSMLPYPSGEIHMGHVRNYTIGDALARYYRLHHYNVLHPMGFDSFGMPAENAAIKHGIHPKTWTYENIEAMQKEFEALGFSFSKNREFATSDPDYTKFEQQFFIDLWEKGLIYRKKAMLNWCPNDKTVLANEQVIDGRCWRCDTEVIQKELYQYYLKITNYAEELLKDLETLENHWPSQVLTMQKNWIGKSSGLQFGFKIADECLKACNNIQEIEVFTTRADTIYGVTYIAIAPEHPLVEHAIKRVSQEDSKMIKAILNTTQRERALEKKGAFLGIYAIHPLTKQKIPVWVANFALANYGSGALMGVPACDERDFEFANLYHIPIKVITQSPQNLPHTKEEILKNSGEWSDLSSSVAREKIIAYFEKENLGKRVINYRLQDWGVSRQRYWGAPIPMIHCKHCGIVPETQLPVTLPEDIVIDGEGNPLEKHASWKFAQCPKCHKDALRETDTMDTFIQSSWYFLRYTTPKNQRENQAFDQNYLKYFMPVDTYIGGIEHAILHLLYARFFTKALRDLGYLHLDEPFKQLITQGMVLKDGAKMSKSKGNVVSPKEILKKYGADAVRLFILFAAPPAKELEWNDNALEGAHRFIKRLYDKANAITPTTSKPEFKEVGLNEAQKLARKKVYEALKKSHEIFNKAESAYAFNTLIASCMEALNALNAQSDEQILCEGYFVLLQILEPMIPHTAWELSERLFKRENFKPIEVDESALIEDFMTLGLTINGKRRAELKVNINASKEEIIILAKKELEKYLENASVKKEIYVPNKLVNFVTA
Complex: LMS_A_3(1H3N) / Model_12(1H3N/A) = [6.3] Download793.8620.42MDFINIEKKWQEFWWKNKSFEPKDDFNLPKKYILSMLPYPSGEIHMGHVRNYTIGDALARYYRLHHYNVLHPMGFDSFGMPAENAAIKHGIHPKTWTYENIEAMQKEFEALGFSFSKNREFATSDPDYTKFEQQFFIDLWEKGLIYRKKAMLNWCPNDKTVLANEQVIDGRCWRCDTEVIQKELYQYYLKITNYAEELLKDLETLENHWPSQVLTMQKNWIGKSSGLQFGFKIADECLKACNNIQEIEVFTTRADTIYGVTYIAIAPEHPLVEHAIKRVSQEDSKMIKAILNTTQRERALEKKGAFLGIYAIHPLTKQKIPVWVANFALANYGSGALMGVPACDERDFEFANLYHIPIKVITQSPQNLPHTKEEILKNSGEWSDLSSSVAREKIIAYFEKENLGKRVINYRLQDWGVSRQRYWGAPIPMIHCKHCGIVPETQLPVTLPEDIVIDGEGNPLEKHASWKFAQCPKCHKDALRETDTMDTFIQSSWYFLRYTTPKNQRENQAFDQNYLKYFMPVDTYIGGIEHAILHLLYARFFTKALRDLGYLHLDEPFKQLITQGMVLKDGAKMSKSKGNVVSPKEILKKYGADAVRLFILFAAPPAKELEWNDNALEGAHRFIKRLYDKANAITPTTSKPEFKEVGLNEAQKLARKKVYEALKKSHEIFNKAESAYAFNTLIASCMEALNALNAQSDEQILCEGYFVLLQILEPMIPHTAWELSERLFKRENFKPIEVDESALIEDFMTLGLTINGKRRAELKVNINASKEEIIILAKKELEKYLENASVKKEIYVPNKLVNFVTA
Complex: LMS_A_3(2V0C) / Model_57(2V0C/A) = [6.5] Download679.5220.42MDFINIEKKWQEFWWKNKSFEPKDDFNLPKKYILSMLPYPSGEIHMGHVRNYTIGDALARYYRLHHYNVLHPMGFDSFGMPAENAAIKHGIHPKTWTYENIEAMQKEFEALGFSFSKNREFATSDPDYTKFEQQFFIDLWEKGLIYRKKAMLNWCPNDKTVLANEQVIDGRCWRCDTEVIQKELYQYYLKITNYAEELLKDLETLENHWPSQVLTMQKNWIGKSSGLQFGFKIADECLKACNNIQEIEVFTTRADTIYGVTYIAIAPEHPLVEHAIKRVSQEDSKMIKAILNTTQRERALEKKGAFLGIYAIHPLTKQKIPVWVANFALANYGSGALMGVPACDERDFEFANLYHIPIKVITQSPQNLPHTKEEILKNSGEWSDLSSSVAREKIIAYFEKENLGKRVINYRLQDWGVSRQRYWGAPIPMIHCKHCGIVPETQLPVTLPEDIVIDGEGNPLEKHASWKFAQCPKCHKDALRETDTMDTFIQSSWYFLRYTTPKNQRENQAFDQNYLKYFMPVDTYIGGIEHAILHLLYARFFTKALRDLGYLHLDEPFKQLITQGMVLKDGAKMSKSKGNVVSPKEILKKYGADAVRLFILFAAPPAKELEWNDNALEGAHRFIKRLYDKANAITPTTSKPEFKEVGLNEAQKLARKKVYEALKKSHEIFNKAESAYAFNTLIASCMEALNALNAQSDEQILCEGYFVLLQILEPMIPHTAWELSERLFKRENFKPIEVDESALIEDFMTLGLTINGKRRAELKVNINASKEEIIILAKKELEKYLENASVKKEIYVPNKLVNFVTA
Complex: LMS_A_3(2V0C) / Model_15(2V0C/A) = [6.5] Download687.5220.42MDFINIEKKWQEFWWKNKSFEPKDDFNLPKKYILSMLPYPSGEIHMGHVRNYTIGDALARYYRLHHYNVLHPMGFDSFGMPAENAAIKHGIHPKTWTYENIEAMQKEFEALGFSFSKNREFATSDPDYTKFEQQFFIDLWEKGLIYRKKAMLNWCPNDKTVLANEQVIDGRCWRCDTEVIQKELYQYYLKITNYAEELLKDLETLENHWPSQVLTMQKNWIGKSSGLQFGFKIADECLKACNNIQEIEVFTTRADTIYGVTYIAIAPEHPLVEHAIKRVSQEDSKMIKAILNTTQRERALEKKGAFLGIYAIHPLTKQKIPVWVANFALANYGSGALMGVPACDERDFEFANLYHIPIKVITQSPQNLPHTKEEILKNSGEWSDLSSSVAREKIIAYFEKENLGKRVINYRLQDWGVSRQRYWGAPIPMIHCKHCGIVPETQLPVTLPEDIVIDGEGNPLEKHASWKFAQCPKCHKDALRETDTMDTFIQSSWYFLRYTTPKNQRENQAFDQNYLKYFMPVDTYIGGIEHAILHLLYARFFTKALRDLGYLHLDEPFKQLITQGMVLKDGAKMSKSKGNVVSPKEILKKYGADAVRLFILFAAPPAKELEWNDNALEGAHRFIKRLYDKANAITPTTSKPEFKEVGLNEAQKLARKKVYEALKKSHEIFNKAESAYAFNTLIASCMEALNALNAQSDEQILCEGYFVLLQILEPMIPHTAWELSERLFKRENFKPIEVDESALIEDFMTLGLTINGKRRAELKVNINASKEEIIILAKKELEKYLENASVKKEIYVPNKLVNFVTA
Consensus
[pKd Mean = 6.40]		-697
(s=59)		20
(s=0)		MDFINIEKKWQEFWWKNKSFEPKDDFNLPKKYILSMLPYPSGEIHMGHVRNYTIGDALARYYRLHHYNVLHPMGFDSFGMPAENAAIKHGIHPKTWTYENIEAMQKEFEALGFSFSKNREFATSDPDYTKFEQQFFIDLWEKGLIYRKKAMLNWCPNDKTVLANEQVIDGRCWRCDTEVIQKELYQYYLKITNYAEELLKDLETLENHWPSQVLTMQKNWIGKSSGLQFGFKIADECLKACNNIQEIEVFTTRADTIYGVTYIAIAPEHPLVEHAIKRVSQEDSKMIKAILNTTQRERALEKKGAFLGIYAIHPLTKQKIPVWVANFALANYGSGALMGVPACDERDFEFANLYHIPIKVITQSPQNLPHTKEEILKNSGEWSDLSSSVAREKIIAYFEKENLGKRVINYRLQDWGVSRQRYWGAPIPMIHCKHCGIVPETQLPVTLPEDIVIDGEGNPLEKHASWKFAQCPKCHKDALRETDTMDTFIQSSWYFLRYTTPKNQRENQAFDQNYLKYFMPVDTYIGGIEHAILHLLYARFFTKALRDLGYLHLDEPFKQLITQGMVLKDGAKMSKSKGNVVSPKEILKKYGADAVRLFILFAAPPAKELEWNDNALEGAHRFIKRLYDKANAITPTTSKPEFKEVGLNEAQKLARKKVYEALKKSHEIFNKAESAYAFNTLIASCMEALNALNAQSDEQILCEGYFVLLQILEPMIPHTAWELSERLFKRENFKPIEVDESALIEDFMTLGLTINGKRRAELKVNINASKEEIIILAKKELEKYLENASVKKEIYVPNKLVNFVTA