Study : jhp_0967 (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] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: ME8_A_2(3KFL) / Model_50(3KFL/A) = [9.8] Download695.0918.84MQKSLITTPIYYVNDIPHIGHAYTTLIADTLKKYYTLQGEEVFFLTGTDEHGQKIEQSARLRNQSPKAYADSISAIFKNQWDFFNLDYDGFIRTTDSEHQKCVQNAFEIMFEKGDIYKGTYSGYYCVSCESYCAVSKVDNTDSKVLCPDCLRETTLLEEESYFFKLSAYEKPLLEFYAKNPEAILPIYRKNEVTSFIEQGLLDLSITRTSFEWGIPLPKKMNDPKHVVYVWLDALLNYASALGYLNGLDNKMAHFERARHIVGKDILRFHAIYWPAFLMSLNLPLFKQLCVHGWWTIEGVKMSKSLGNVLDAQKLAMEYGIEELRYFLLREVPFGQDGDFSKKALVERINANLNNDLGNLLNRLLGMAKKYFNYSLKSTKITAYYPKELEKAHQILDNANSFVPKMQLHKALEELFNIYDFLNKLIAKEEPWVLHKNNESEKLEALLSLIANTLLQSSFLLYAFMPKSAMKLASAFRVEITPNNYERFFKAKKLQDMVLQDTEPLFSKIEKIEKIEKIEKIEKIEKGEEALAEKAEKKEKEKAPPTQENYISIEDFKKVEIKVGLIKEAQRIEKSNKLLRLKVDLGENRLRQIISGIALDYEPESLVGQMVCVVANLKPAKLMGEMSEGMILAVRDNDNLALISPTREKIAGSLIS
Complex: ME8_A_2(3KFL) / Model_15(3KFL/A) = [9.8] Download764.2916.53MQKSLITTPIYYVNDIPHIGHAYTTLIADTLKKYYTLQGEEVFFLTGTDEHGQKIEQSARLRNQSPKAYADSISAIFKNQWDFFNLDYDGFIRTTDSEHQKCVQNAFEIMFEKGDIYKGTYSGYYCVSCESYCAVSKVDNTDSKVLCPDCLRETTLLEEESYFFKLSAYEKPLLEFYAKNPEAILPIYRKNEVTSFIEQGLLDLSITRTSFEWGIPLPKKMNDPKHVVYVWLDALLNYASALGYLNGLDNKMAHFERARHIVGKDILRFHAIYWPAFLMSLNLPLFKQLCVHGWWTIEGVKMSKSLGNVLDAQKLAMEYGIEELRYFLLREVPFGQDGDFSKKALVERINANLNNDLGNLLNRLLGMAKKYFNYSLKSTKITAYYPKELEKAHQILDNANSFVPKMQLHKALEELFNIYDFLNKLIAKEEPWVLHKNNESEKLEALLSLIANTLLQSSFLLYAFMPKSAMKLASAFRVEITPNNYERFFKAKKLQDMVLQDTEPLFSKIEKIEKIEKIEKIEKIEKGEEALAEKAEKKEKEKAPPTQENYISIEDFKKVEIKVGLIKEAQRIEKSNKLLRLKVDLGENRLRQIISGIALDYEPESLVGQMVCVVANLKPAKLMGEMSEGMILAVRDNDNLALISPTREKIAGSLIS
Consensus
[pKd Mean = 9.80]
-729
(s=34)
17
(s=1)
MQKSLITTPIYYVNDIPHIGHAYTTLIADTLKKYYTLQGEEVFFLTGTDEHGQKIEQSARLRNQSPKAYADSISAIFKNQWDFFNLDYDGFIRTTDSEHQKCVQNAFEIMFEKGDIYKGTYSGYYCVSCESYCAVSKVDNTDSKVLCPDCLRETTLLEEESYFFKLSAYEKPLLEFYAKNPEAILPIYRKNEVTSFIEQGLLDLSITRTSFEWGIPLPKKMNDPKHVVYVWLDALLNYASALGYLNGLDNKMAHFERARHIVGKDILRFHAIYWPAFLMSLNLPLFKQLCVHGWWTIEGVKMSKSLGNVLDAQKLAMEYGIEELRYFLLREVPFGQDGDFSKKALVERINANLNNDLGNLLNRLLGMAKKYFNYSLKSTKITAYYPKELEKAHQILDNANSFVPKMQLHKALEELFNIYDFLNKLIAKEEPWVLHKNNESEKLEALLSLIANTLLQSSFLLYAFMPKSAMKLASAFRVEITPNNYERFFKAKKLQDMVLQDTEPLFSKIEKIEKIEKIEKIEKIEKGEEALAEKAEKKEKEKAPPTQENYISIEDFKKVEIKVGLIKEAQRIEKSNKLLRLKVDLGENRLRQIISGIALDYEPESLVGQMVCVVANLKPAKLMGEMSEGMILAVRDNDNLALISPTREKIAGSLIS