Study : A9NGK0_ACHLI (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: EDO_A_10(5FTG) / Model_44(5FTG/A) = [3.2] Download849.0133.40MLIEDKIVEIATRVFQVNEIDVRVDSRFKGGMSNYTYLVYVKEQPYVIRIIGDGGEVLVKPSIEKKHIQQAKALNLNSELVYFDSKTGVKVSKYVEGTPLSVSMEETDYPLVANALKTLHQAKLPGEDYGLKERLRRYEKLLKKEPSTTYYTLKMQWLKLYDAYFSKLPKVLCHGDAQRSNLVKSGDKIYLLDWEFSGLNDPYYDIASFGNIDFKDAEKLLGYYLERTPSAFELAHIRFYRMYQVLQWHIVATYKHEINLSEKLHLDFEMIAGKYLSLAGHFLEQLKEIEQFK
Complex: AMP_A_3(4R78) / Model_2(4R78/A) = [3.8] Download1010.0030.64MLIEDKIVEIATRVFQVNEIDVRVDSRFKGGMSNYTYLVYVKEQPYVIRIIGDGGEVLVKPSIEKKHIQQAKALNLNSELVYFDSKTGVKVSKYVEGTPLSVSMEETDYPLVANALKTLHQAKLPGEDYGLKERLRRYEKLLKKEPSTTYYTLKMQWLKLYDAYFSKLPKVLCHGDAQRSNLVKSGDKIYLLDWEFSGLNDPYYDIASFGNIDFKDAEKLLGYYLERTPSAFELAHIRFYRMYQVLQWHIVATYKHEINLSEKLHLDFEMIAGKYLSLAGHFLEQLKEIEQFK
Complex: AMP_A_3(4R78) / Model_31(4R78/A) = [4.0] Download923.7531.35MLIEDKIVEIATRVFQVNEIDVRVDSRFKGGMSNYTYLVYVKEQPYVIRIIGDGGEVLVKPSIEKKHIQQAKALNLNSELVYFDSKTGVKVSKYVEGTPLSVSMEETDYPLVANALKTLHQAKLPGEDYGLKERLRRYEKLLKKEPSTTYYTLKMQWLKLYDAYFSKLPKVLCHGDAQRSNLVKSGDKIYLLDWEFSGLNDPYYDIASFGNIDFKDAEKLLGYYLERTPSAFELAHIRFYRMYQVLQWHIVATYKHEINLSEKLHLDFEMIAGKYLSLAGHFLEQLKEIEQFK
Complex: ADP_B_9(3MES) / Model_41(3MES/B) = [6.0] Download1082.4321.23MLIEDKIVEIATRVFQVNEIDVRVDSRFKGGMSNYTYLVYVKEQPYVIRIIGDGGEVLVKPSIEKKHIQQAKALNLNSELVYFDSKTGVKVSKYVEGTPLSVSMEETDYPLVANALKTLHQAKLPGEDYGLKERLRRYEKLLKKEPSTTYYTLKMQWLKLYDAYFSKLPKVLCHGDAQRSNLVKSGDKIYLLDWEFSGLNDPYYDIASFGNIDFKDAEKLLGYYLERTPSAFELAHIRFYRMYQVLQWHIVATYKHEINLSEKLHLDFEMIAGKYLSLAGHFLEQLKEIEQFK
Complex: ADP_A_3(3MES) / Model_42(3MES/A) = [6.2] Download1314.9121.96MLIEDKIVEIATRVFQVNEIDVRVDSRFKGGMSNYTYLVYVKEQPYVIRIIGDGGEVLVKPSIEKKHIQQAKALNLNSELVYFDSKTGVKVSKYVEGTPLSVSMEETDYPLVANALKTLHQAKLPGEDYGLKERLRRYEKLLKKEPSTTYYTLKMQWLKLYDAYFSKLPKVLCHGDAQRSNLVKSGDKIYLLDWEFSGLNDPYYDIASFGNIDFKDAEKLLGYYLERTPSAFELAHIRFYRMYQVLQWHIVATYKHEINLSEKLHLDFEMIAGKYLSLAGHFLEQLKEIEQFK
Consensus
[pKd Mean = 4.64]
-1036
(s=160)
27
(s=5)
MLIEDKIVEIATRVFQVNEIDVRVDSRFKGGMSNYTYLVYVKEQPYVIRIIGDGGEVLVKPSIEKKHIQQAKALNLNSELVYFDSKTGVKVSKYVEGTPLSVSMEETDYPLVANALKTLHQAKLPGEDYGLKERLRRYEKLLKKEPSTTYYTLKMQWLKLYDAYFSKLPKVLCHGDAQRSNLVKSGDKIYLLDWEFSGLNDPYYDIASFGNIDFKDAEKLLGYYLERTPSAFELAHIRFYRMYQVLQWHIVATYKHEINLSEKLHLDFEMIAGKYLSLAGHFLEQLKEIEQFK