Study : bsu16410 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C1_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 C1_S1
Complex: ADP_A_3(4RZ3) / Model_21(4RZ3/B) = [3.3] Download802.7612.50MQMNRYDQAATLRAKMEKRERVLPMVYSQKAKTLAVISGKGGVGKSNITLNMALALQDKGKKVLLIDLDIGMGNIDILIGNSSSATIIDVLTDRKPLLQSLSVGPKGLRYISGGTGLDVMFQLDQRKWTFFANELSHALSQFDYVLFDMGAGLSKDQLPFILSAEDILIITTPEPTAIMDAYSAVKHLVLTENKLSMKVAVNRCRDQKEGLDAFARLSRTIHMFLDVQVQFAGSVSDDVIVSKAVVEQVPFFIKSPQAKASRSVRILADALFEREETRHKEDKQTFIEKLSSFLMRRA
Complex: ADP_B_4(4RZ3) / Model_53(4RZ3/A) = [3.3] Download856.25-3.71MQMNRYDQAATLRAKMEKRERVLPMVYSQKAKTLAVISGKGGVGKSNITLNMALALQDKGKKVLLIDLDIGMGNIDILIGNSSSATIIDVLTDRKPLLQSLSVGPKGLRYISGGTGLDVMFQLDQRKWTFFANELSHALSQFDYVLFDMGAGLSKDQLPFILSAEDILIITTPEPTAIMDAYSAVKHLVLTENKLSMKVAVNRCRDQKEGLDAFARLSRTIHMFLDVQVQFAGSVSDDVIVSKAVVEQVPFFIKSPQAKASRSVRILADALFEREETRHKEDKQTFIEKLSSFLMRRA
Complex: ADP_B_5(4V03) / Model_22(4V03/B) = [6.6] Download1197.37-0.21MQMNRYDQAATLRAKMEKRERVLPMVYSQKAKTLAVISGKGGVGKSNITLNMALALQDKGKKVLLIDLDIGMGNIDILIGNSSSATIIDVLTDRKPLLQSLSVGPKGLRYISGGTGLDVMFQLDQRKWTFFANELSHALSQFDYVLFDMGAGLSKDQLPFILSAEDILIITTPEPTAIMDAYSAVKHLVLTENKLSMKVAVNRCRDQKEGLDAFARLSRTIHMFLDVQVQFAGSVSDDVIVSKAVVEQVPFFIKSPQAKASRSVRILADALFEREETRHKEDKQTFIEKLSSFLMRRA
Complex: ATP_A_6(4V02) / Model_5(4V02/A) = [6.8] Download1286.133.95MQMNRYDQAATLRAKMEKRERVLPMVYSQKAKTLAVISGKGGVGKSNITLNMALALQDKGKKVLLIDLDIGMGNIDILIGNSSSATIIDVLTDRKPLLQSLSVGPKGLRYISGGTGLDVMFQLDQRKWTFFANELSHALSQFDYVLFDMGAGLSKDQLPFILSAEDILIITTPEPTAIMDAYSAVKHLVLTENKLSMKVAVNRCRDQKEGLDAFARLSRTIHMFLDVQVQFAGSVSDDVIVSKAVVEQVPFFIKSPQAKASRSVRILADALFEREETRHKEDKQTFIEKLSSFLMRRA
Complex: ADP_A_3(4V03) / Model_4(4V03/A) = [7.0] Download1371.30-0.21MQMNRYDQAATLRAKMEKRERVLPMVYSQKAKTLAVISGKGGVGKSNITLNMALALQDKGKKVLLIDLDIGMGNIDILIGNSSSATIIDVLTDRKPLLQSLSVGPKGLRYISGGTGLDVMFQLDQRKWTFFANELSHALSQFDYVLFDMGAGLSKDQLPFILSAEDILIITTPEPTAIMDAYSAVKHLVLTENKLSMKVAVNRCRDQKEGLDAFARLSRTIHMFLDVQVQFAGSVSDDVIVSKAVVEQVPFFIKSPQAKASRSVRILADALFEREETRHKEDKQTFIEKLSSFLMRRA
Consensus
[pKd Mean = 5.40]
-1102
(s=230)
2
(s=5)
MQMNRYDQAATLRAKMEKRERVLPMVYSQKAKTLAVISGKGGVGKSNITLNMALALQDKGKKVLLIDLDIGMGNIDILIGNSSSATIIDVLTDRKPLLQSLSVGPKGLRYISGGTGLDVMFQLDQRKWTFFANELSHALSQFDYVLFDMGAGLSKDQLPFILSAEDILIITTPEPTAIMDAYSAVKHLVLTENKLSMKVAVNRCRDQKEGLDAFARLSRTIHMFLDVQVQFAGSVSDDVIVSKAVVEQVPFFIKSPQAKASRSVRILADALFEREETRHKEDKQTFIEKLSSFLMRRA