Study : Wbm0725 (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: GOL_A_6(3RR7) / Model_18(3RR7/A) = [3.5] Download591.595.15MQKKTFTIIDGYGFLFGAYYVLHHLTTTTGMPIGAVYGFLNMVLKYITHSDYLTIALDSGKKNFRHDLYPEYKANRVTPPEGLIPQFTILREAIEAFNLSYEEIEGYEADDIIATLTAKYANHQDLKVVIISSDKDLFQLLNYDVLIFDPIKNIYIDEKQVIEKFGVNSNKLLDLFSLTGDVSDNIPGVPGIGPKTAAKLLDRFNSLNNTIENINNIKQTRTRNILTEHKEKALISRKLLSLCEKVDLQHDVIKYKVLSPNMEKLLSFLKKYEFNSLIGKVEKLFSYNESSTKERTEYSSEALEKFLECCRYEGKVAIHCHFENNVLSKISLSYNEDNIFYIDQNRSQDALITINSALFSNGILKIIHDTRETRKTIPTIEKVLGSVDDLMIMSYSLDTGKHDHSIPNIIAHNLSENVETFSAKTLIAIHEKLKQRLFKEKLFTIYERFDKPLMKVIFNMEKNGILLNIHKLQELSDKFQQLIAVLENDIYNLAGEKFNIASPKQLSDVLFNKMGLNKKKKLKSGSYSTNSVVLEELEIEGVEIASKILDWRHLSKLKSTYTDALIKQVDPLDGRIHTNFSTTVTATGRLSSSSPNLQNIPIRSKEGNLIRQTFIAPKGYKIISADYSQIELRLLAHVANVTAFKEAFANGKDIHGITAGQVFGVQKDMEVDEQLRRKAKSINFGIMYGISQFGLAKRLGITIEEAAEYINYYFSCYPEIKVYMEKVVSTARQHGYVETLFGRRCFVKDINNTIPYLRQFAERAAINAPLQGTAADIIKCAMIQLFDQLKAGKIILQVHDELLVEVENEKVQETAKLMKDVMENIVKISIPLEVEVKISDNWGTTTQTL
Complex: DCP_B_2(5KTQ) / Model_9(5KTQ/A) = [4.0] Download1994.025.58MQKKTFTIIDGYGFLFGAYYVLHHLTTTTGMPIGAVYGFLNMVLKYITHSDYLTIALDSGKKNFRHDLYPEYKANRVTPPEGLIPQFTILREAIEAFNLSYEEIEGYEADDIIATLTAKYANHQDLKVVIISSDKDLFQLLNYDVLIFDPIKNIYIDEKQVIEKFGVNSNKLLDLFSLTGDVSDNIPGVPGIGPKTAAKLLDRFNSLNNTIENINNIKQTRTRNILTEHKEKALISRKLLSLCEKVDLQHDVIKYKVLSPNMEKLLSFLKKYEFNSLIGKVEKLFSYNESSTKERTEYSSEALEKFLECCRYEGKVAIHCHFENNVLSKISLSYNEDNIFYIDQNRSQDALITINSALFSNGILKIIHDTRETRKTIPTIEKVLGSVDDLMIMSYSLDTGKHDHSIPNIIAHNLSENVETFSAKTLIAIHEKLKQRLFKEKLFTIYERFDKPLMKVIFNMEKNGILLNIHKLQELSDKFQQLIAVLENDIYNLAGEKFNIASPKQLSDVLFNKMGLNKKKKLKSGSYSTNSVVLEELEIEGVEIASKILDWRHLSKLKSTYTDALIKQVDPLDGRIHTNFSTTVTATGRLSSSSPNLQNIPIRSKEGNLIRQTFIAPKGYKIISADYSQIELRLLAHVANVTAFKEAFANGKDIHGITAGQVFGVQKDMEVDEQLRRKAKSINFGIMYGISQFGLAKRLGITIEEAAEYINYYFSCYPEIKVYMEKVVSTARQHGYVETLFGRRCFVKDINNTIPYLRQFAERAAINAPLQGTAADIIKCAMIQLFDQLKAGKIILQVHDELLVEVENEKVQETAKLMKDVMENIVKISIPLEVEVKISDNWGTTTQTL
Complex: CHAIN_C_2(1U47) / Model_101(1U47/A) = [4.5] Download--MQKKTFTIIDGYGFLFGAYYVLHHLTTTTGMPIGAVYGFLNMVLKYITHSDYLTIALDSGKKNFRHDLYPEYKANRVTPPEGLIPQFTILREAIEAFNLSYEEIEGYEADDIIATLTAKYANHQDLKVVIISSDKDLFQLLNYDVLIFDPIKNIYIDEKQVIEKFGVNSNKLLDLFSLTGDVSDNIPGVPGIGPKTAAKLLDRFNSLNNTIENINNIKQTRTRNILTEHKEKALISRKLLSLCEKVDLQHDVIKYKVLSPNMEKLLSFLKKYEFNSLIGKVEKLFSYNESSTKERTEYSSEALEKFLECCRYEGKVAIHCHFENNVLSKISLSYNEDNIFYIDQNRSQDALITINSALFSNGILKIIHDTRETRKTIPTIEKVLGSVDDLMIMSYSLDTGKHDHSIPNIIAHNLSENVETFSAKTLIAIHEKLKQRLFKEKLFTIYERFDKPLMKVIFNMEKNGILLNIHKLQELSDKFQQLIAVLENDIYNLAGEKFNIASPKQLSDVLFNKMGLNKKKKLKSGSYSTNSVVLEELEIEGVEIASKILDWRHLSKLKSTYTDALIKQVDPLDGRIHTNFSTTVTATGRLSSSSPNLQNIPIRSKEGNLIRQTFIAPKGYKIISADYSQIELRLLAHVANVTAFKEAFANGKDIHGITAGQVFGVQKDMEVDEQLRRKAKSINFGIMYGISQFGLAKRLGITIEEAAEYINYYFSCYPEIKVYMEKVVSTARQHGYVETLFGRRCFVKDINNTIPYLRQFAERAAINAPLQGTAADIIKCAMIQLFDQLKAGKIILQVHDELLVEVENEKVQETAKLMKDVMENIVKISIPLEVEVKISDNWGTTTQTL
Complex: DG3_A_4(3RRG) / Model_20(3RRG/A) = [5.1] Download1255.323.43MQKKTFTIIDGYGFLFGAYYVLHHLTTTTGMPIGAVYGFLNMVLKYITHSDYLTIALDSGKKNFRHDLYPEYKANRVTPPEGLIPQFTILREAIEAFNLSYEEIEGYEADDIIATLTAKYANHQDLKVVIISSDKDLFQLLNYDVLIFDPIKNIYIDEKQVIEKFGVNSNKLLDLFSLTGDVSDNIPGVPGIGPKTAAKLLDRFNSLNNTIENINNIKQTRTRNILTEHKEKALISRKLLSLCEKVDLQHDVIKYKVLSPNMEKLLSFLKKYEFNSLIGKVEKLFSYNESSTKERTEYSSEALEKFLECCRYEGKVAIHCHFENNVLSKISLSYNEDNIFYIDQNRSQDALITINSALFSNGILKIIHDTRETRKTIPTIEKVLGSVDDLMIMSYSLDTGKHDHSIPNIIAHNLSENVETFSAKTLIAIHEKLKQRLFKEKLFTIYERFDKPLMKVIFNMEKNGILLNIHKLQELSDKFQQLIAVLENDIYNLAGEKFNIASPKQLSDVLFNKMGLNKKKKLKSGSYSTNSVVLEELEIEGVEIASKILDWRHLSKLKSTYTDALIKQVDPLDGRIHTNFSTTVTATGRLSSSSPNLQNIPIRSKEGNLIRQTFIAPKGYKIISADYSQIELRLLAHVANVTAFKEAFANGKDIHGITAGQVFGVQKDMEVDEQLRRKAKSINFGIMYGISQFGLAKRLGITIEEAAEYINYYFSCYPEIKVYMEKVVSTARQHGYVETLFGRRCFVKDINNTIPYLRQFAERAAINAPLQGTAADIIKCAMIQLFDQLKAGKIILQVHDELLVEVENEKVQETAKLMKDVMENIVKISIPLEVEVKISDNWGTTTQTL
Complex: NACID_F_4(4X0Q) / Model_124(4X0Q/A) = [5.1] Download--MQKKTFTIIDGYGFLFGAYYVLHHLTTTTGMPIGAVYGFLNMVLKYITHSDYLTIALDSGKKNFRHDLYPEYKANRVTPPEGLIPQFTILREAIEAFNLSYEEIEGYEADDIIATLTAKYANHQDLKVVIISSDKDLFQLLNYDVLIFDPIKNIYIDEKQVIEKFGVNSNKLLDLFSLTGDVSDNIPGVPGIGPKTAAKLLDRFNSLNNTIENINNIKQTRTRNILTEHKEKALISRKLLSLCEKVDLQHDVIKYKVLSPNMEKLLSFLKKYEFNSLIGKVEKLFSYNESSTKERTEYSSEALEKFLECCRYEGKVAIHCHFENNVLSKISLSYNEDNIFYIDQNRSQDALITINSALFSNGILKIIHDTRETRKTIPTIEKVLGSVDDLMIMSYSLDTGKHDHSIPNIIAHNLSENVETFSAKTLIAIHEKLKQRLFKEKLFTIYERFDKPLMKVIFNMEKNGILLNIHKLQELSDKFQQLIAVLENDIYNLAGEKFNIASPKQLSDVLFNKMGLNKKKKLKSGSYSTNSVVLEELEIEGVEIASKILDWRHLSKLKSTYTDALIKQVDPLDGRIHTNFSTTVTATGRLSSSSPNLQNIPIRSKEGNLIRQTFIAPKGYKIISADYSQIELRLLAHVANVTAFKEAFANGKDIHGITAGQVFGVQKDMEVDEQLRRKAKSINFGIMYGISQFGLAKRLGITIEEAAEYINYYFSCYPEIKVYMEKVVSTARQHGYVETLFGRRCFVKDINNTIPYLRQFAERAAINAPLQGTAADIIKCAMIQLFDQLKAGKIILQVHDELLVEVENEKVQETAKLMKDVMENIVKISIPLEVEVKISDNWGTTTQTL
Consensus
[pKd Mean = 4.44]
-1280
(s=572)
4
(s=1)
MQKKTFTIIDGYGFLFGAYYVLHHLTTTTGMPIGAVYGFLNMVLKYITHSDYLTIALDSGKKNFRHDLYPEYKANRVTPPEGLIPQFTILREAIEAFNLSYEEIEGYEADDIIATLTAKYANHQDLKVVIISSDKDLFQLLNYDVLIFDPIKNIYIDEKQVIEKFGVNSNKLLDLFSLTGDVSDNIPGVPGIGPKTAAKLLDRFNSLNNTIENINNIKQTRTRNILTEHKEKALISRKLLSLCEKVDLQHDVIKYKVLSPNMEKLLSFLKKYEFNSLIGKVEKLFSYNESSTKERTEYSSEALEKFLECCRYEGKVAIHCHFENNVLSKISLSYNEDNIFYIDQNRSQDALITINSALFSNGILKIIHDTRETRKTIPTIEKVLGSVDDLMIMSYSLDTGKHDHSIPNIIAHNLSENVETFSAKTLIAIHEKLKQRLFKEKLFTIYERFDKPLMKVIFNMEKNGILLNIHKLQELSDKFQQLIAVLENDIYNLAGEKFNIASPKQLSDVLFNKMGLNKKKKLKSGSYSTNSVVLEELEIEGVEIASKILDWRHLSKLKSTYTDALIKQVDPLDGRIHTNFSTTVTATGRLSSSSPNLQNIPIRSKEGNLIRQTFIAPKGYKIISADYSQIELRLLAHVANVTAFKEAFANGKDIHGITAGQVFGVQKDMEVDEQLRRKAKSINFGIMYGISQFGLAKRLGITIEEAAEYINYYFSCYPEIKVYMEKVVSTARQHGYVETLFGRRCFVKDINNTIPYLRQFAERAAINAPLQGTAADIIKCAMIQLFDQLKAGKIILQVHDELLVEVENEKVQETAKLMKDVMENIVKISIPLEVEVKISDNWGTTTQTL