Study : jhp_1005 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C6_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 C6_S1
Complex: CHD_A_9(2HRC) / Model_45(2HRC/A) = [3.1] Download1521.2533.13MNLINEKLNNLENSATKSPKEAVVLLNMGGPNSLYEVGVFLKNMFDDPFILTIKNNFMRKMVGKMIVNSRIEKSKKIYEKLGGKSPLTPITFALTERLNELDPSRFYTYAMRYTPPYASMVLQDLALKEIESLVFFSMYPQYSSTTTLSSFNDAFNALKSLETFRPKVRVIERFYADKKLNEIILNTILSALNNCKSQDFVLIFSVHGLPKSIVDAGDTYQQECEHHVSLLKELMQQKNIPFKEVLLSYQSKLGPMKWLEPSTEELIEKHRKSNIIIYPLAFTIDNSETLYELDMQYRLMAERLAVKEYLVCPCLNDSIEFAKFIIELVKNLKSE
Complex: CHD_B_8(2PNJ) / Model_47(2PNJ/B) = [3.2] Download1402.7232.54MNLINEKLNNLENSATKSPKEAVVLLNMGGPNSLYEVGVFLKNMFDDPFILTIKNNFMRKMVGKMIVNSRIEKSKKIYEKLGGKSPLTPITFALTERLNELDPSRFYTYAMRYTPPYASMVLQDLALKEIESLVFFSMYPQYSSTTTLSSFNDAFNALKSLETFRPKVRVIERFYADKKLNEIILNTILSALNNCKSQDFVLIFSVHGLPKSIVDAGDTYQQECEHHVSLLKELMQQKNIPFKEVLLSYQSKLGPMKWLEPSTEELIEKHRKSNIIIYPLAFTIDNSETLYELDMQYRLMAERLAVKEYLVCPCLNDSIEFAKFIIELVKNLKSE
Complex: CHD_B_9(4MK4) / Model_30(4MK4/B) = [3.4] Download1382.3830.90MNLINEKLNNLENSATKSPKEAVVLLNMGGPNSLYEVGVFLKNMFDDPFILTIKNNFMRKMVGKMIVNSRIEKSKKIYEKLGGKSPLTPITFALTERLNELDPSRFYTYAMRYTPPYASMVLQDLALKEIESLVFFSMYPQYSSTTTLSSFNDAFNALKSLETFRPKVRVIERFYADKKLNEIILNTILSALNNCKSQDFVLIFSVHGLPKSIVDAGDTYQQECEHHVSLLKELMQQKNIPFKEVLLSYQSKLGPMKWLEPSTEELIEKHRKSNIIIYPLAFTIDNSETLYELDMQYRLMAERLAVKEYLVCPCLNDSIEFAKFIIELVKNLKSE
Complex: CHD_A_4(3AQI) / Model_17(3AQI/A) = [3.4] Download1530.4429.10MNLINEKLNNLENSATKSPKEAVVLLNMGGPNSLYEVGVFLKNMFDDPFILTIKNNFMRKMVGKMIVNSRIEKSKKIYEKLGGKSPLTPITFALTERLNELDPSRFYTYAMRYTPPYASMVLQDLALKEIESLVFFSMYPQYSSTTTLSSFNDAFNALKSLETFRPKVRVIERFYADKKLNEIILNTILSALNNCKSQDFVLIFSVHGLPKSIVDAGDTYQQECEHHVSLLKELMQQKNIPFKEVLLSYQSKLGPMKWLEPSTEELIEKHRKSNIIIYPLAFTIDNSETLYELDMQYRLMAERLAVKEYLVCPCLNDSIEFAKFIIELVKNLKSE
Complex: CHD_A_3(1HRK) / Model_20(1HRK/A) = [3.5] Download1410.7129.10MNLINEKLNNLENSATKSPKEAVVLLNMGGPNSLYEVGVFLKNMFDDPFILTIKNNFMRKMVGKMIVNSRIEKSKKIYEKLGGKSPLTPITFALTERLNELDPSRFYTYAMRYTPPYASMVLQDLALKEIESLVFFSMYPQYSSTTTLSSFNDAFNALKSLETFRPKVRVIERFYADKKLNEIILNTILSALNNCKSQDFVLIFSVHGLPKSIVDAGDTYQQECEHHVSLLKELMQQKNIPFKEVLLSYQSKLGPMKWLEPSTEELIEKHRKSNIIIYPLAFTIDNSETLYELDMQYRLMAERLAVKEYLVCPCLNDSIEFAKFIIELVKNLKSE
Consensus
[pKd Mean = 3.32]
-1449
(s=63)
30
(s=1)
MNLINEKLNNLENSATKSPKEAVVLLNMGGPNSLYEVGVFLKNMFDDPFILTIKNNFMRKMVGKMIVNSRIEKSKKIYEKLGGKSPLTPITFALTERLNELDPSRFYTYAMRYTPPYASMVLQDLALKEIESLVFFSMYPQYSSTTTLSSFNDAFNALKSLETFRPKVRVIERFYADKKLNEIILNTILSALNNCKSQDFVLIFSVHGLPKSIVDAGDTYQQECEHHVSLLKELMQQKNIPFKEVLLSYQSKLGPMKWLEPSTEELIEKHRKSNIIIYPLAFTIDNSETLYELDMQYRLMAERLAVKEYLVCPCLNDSIEFAKFIIELVKNLKSE