Study : B2TNJ0_CLOBB (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] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: ATP_A_8(3ATT) / Model_57(3ATT/A) = [3.4] Download1470.4117.07MFKDIENRFGAKIQDIKVLKSGWAGEIISLEFKDNTQKYVIKTYNSSKNGLENIKQEWTGLNLLYNANYPVPRPIISDFVNEKPYIVMEKIEGENLWTCYQTLSKEDRQQLLEKFVKVFLKLHELDVSIIDKELRKDSTSSFIEKEINEIKKLVEENKLEYFTQIIDWLQKEKANIIGEKLSIIHRDYHPWNVIVDNNKAIYVIDLLWGIGDYRFDLAWMYTLMERSGFEDFSQNALKKYKELKNQNINNFEYFKVFSTLRWLINVMISLKTGENLNETRNKEFENFVSPLIQNRIMSIKKITGIQITI
Complex: ADN_A_5(2Q83) / Model_72(2Q83/A) = [3.7] Download1041.6518.79MFKDIENRFGAKIQDIKVLKSGWAGEIISLEFKDNTQKYVIKTYNSSKNGLENIKQEWTGLNLLYNANYPVPRPIISDFVNEKPYIVMEKIEGENLWTCYQTLSKEDRQQLLEKFVKVFLKLHELDVSIIDKELRKDSTSSFIEKEINEIKKLVEENKLEYFTQIIDWLQKEKANIIGEKLSIIHRDYHPWNVIVDNNKAIYVIDLLWGIGDYRFDLAWMYTLMERSGFEDFSQNALKKYKELKNQNINNFEYFKVFSTLRWLINVMISLKTGENLNETRNKEFENFVSPLIQNRIMSIKKITGIQITI
Complex: AMP_A_3(4R78) / Model_59(4R78/A) = [4.1] Download1081.9711.30MFKDIENRFGAKIQDIKVLKSGWAGEIISLEFKDNTQKYVIKTYNSSKNGLENIKQEWTGLNLLYNANYPVPRPIISDFVNEKPYIVMEKIEGENLWTCYQTLSKEDRQQLLEKFVKVFLKLHELDVSIIDKELRKDSTSSFIEKEINEIKKLVEENKLEYFTQIIDWLQKEKANIIGEKLSIIHRDYHPWNVIVDNNKAIYVIDLLWGIGDYRFDLAWMYTLMERSGFEDFSQNALKKYKELKNQNINNFEYFKVFSTLRWLINVMISLKTGENLNETRNKEFENFVSPLIQNRIMSIKKITGIQITI
Complex: ADP_A_7(1J7L) / Model_42(1J7L/A) = [4.8] Download1414.405.11MFKDIENRFGAKIQDIKVLKSGWAGEIISLEFKDNTQKYVIKTYNSSKNGLENIKQEWTGLNLLYNANYPVPRPIISDFVNEKPYIVMEKIEGENLWTCYQTLSKEDRQQLLEKFVKVFLKLHELDVSIIDKELRKDSTSSFIEKEINEIKKLVEENKLEYFTQIIDWLQKEKANIIGEKLSIIHRDYHPWNVIVDNNKAIYVIDLLWGIGDYRFDLAWMYTLMERSGFEDFSQNALKKYKELKNQNINNFEYFKVFSTLRWLINVMISLKTGENLNETRNKEFENFVSPLIQNRIMSIKKITGIQITI
Complex: ADP_A_2(4DCA) / Model_75(4DCA/A) = [4.9] Download1284.4115.18MFKDIENRFGAKIQDIKVLKSGWAGEIISLEFKDNTQKYVIKTYNSSKNGLENIKQEWTGLNLLYNANYPVPRPIISDFVNEKPYIVMEKIEGENLWTCYQTLSKEDRQQLLEKFVKVFLKLHELDVSIIDKELRKDSTSSFIEKEINEIKKLVEENKLEYFTQIIDWLQKEKANIIGEKLSIIHRDYHPWNVIVDNNKAIYVIDLLWGIGDYRFDLAWMYTLMERSGFEDFSQNALKKYKELKNQNINNFEYFKVFSTLRWLINVMISLKTGENLNETRNKEFENFVSPLIQNRIMSIKKITGIQITI
Consensus
[pKd Mean = 4.18]
-1258
(s=172)
13
(s=4)
MFKDIENRFGAKIQDIKVLKSGWAGEIISLEFKDNTQKYVIKTYNSSKNGLENIKQEWTGLNLLYNANYPVPRPIISDFVNEKPYIVMEKIEGENLWTCYQTLSKEDRQQLLEKFVKVFLKLHELDVSIIDKELRKDSTSSFIEKEINEIKKLVEENKLEYFTQIIDWLQKEKANIIGEKLSIIHRDYHPWNVIVDNNKAIYVIDLLWGIGDYRFDLAWMYTLMERSGFEDFSQNALKKYKELKNQNINNFEYFKVFSTLRWLINVMISLKTGENLNETRNKEFENFVSPLIQNRIMSIKKITGIQITI