Binding Site Information :
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Information extracted from the bests complexes created by comparative docking.



Prediction Binding Site :


Binding Site Prediction
[Download fasta file] - [Download text file]

Binding Site Number :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: SER_B_5(4N69) / Model_139(4N69/B) = [3.5] Download1792.6922.44MLKQLKEDIQAVFARDPAARNTLEVLTTYPGIHALLLHRLAHELWKKDCKGTARFVSSFSRFATGIEIHPGAKIGKRFFIDHGMGVVIGETAEIGDDVTLYHGVTLGGTTWNKGKRHPTLEDGVVVGAGAKILGPFTVGKGAKVGSNAVVTKAVPAGVTAVGNPARYIYKDADKTKDKDEERRRDYAQSIGFAPYATTADQSDPILEGMRVLLDRVQHNETRMNNLCQRLSELDPTFKKESQDEQPFSDEELKILEEIRRECGAQNKTSKT
Consensus
[pKd Mean = 3.50]		-1792
(s=0)		22
(s=0)		MLKQLKEDIQAVFARDPAARNTLEVLTTYPGIHALLLHRLAHELWKKDCKGTARFVSSFSRFATGIEIHPGAKIGKRFFIDHGMGVVIGETAEIGDDVTLYHGVTLGGTTWNKGKRHPTLEDGVVVGAGAKILGPFTVGKGAKVGSNAVVTKAVPAGVTAVGNPARYIYKDADKTKDKDEERRRDYAQSIGFAPYATTADQSDPILEGMRVLLDRVQHNETRMNNLCQRLSELDPTFKKESQDEQPFSDEELKILEEIRRECGAQNKTSKT



Statistical distribution of contacts between receptors and ligands in all complexes :
(only contacts < 8A are taken into consideration)


Res_NameRes_NumRes_AtNb_ContactsNb_ComplexesNb[At_Ligand]
VAL87CG1111[O],
GLY89CA313[O],
GLU90OE1111[O],
GLU90CB111[O],
GLU90N111[O],
THR105CG2111[O],
LEU106C111[O],
LEU106O111[O],
GLY107C512[O], 3[C],
GLY107CA512[O], 3[C],
GLY107N111[O],
GLY107O312[O], 1[C],
GLY108C612[O], 3[C], 1[N],
GLY108O613[C], 2[O], 1[N],
GLY108CA711[N], 3[O], 3[C],
GLY108N713[O], 3[C], 1[N],
THR109CA111[C],
THR109C212[C],
THR109N513[C], 2[O],
THR110CG2111[C],
THR110CA513[C], 1[O], 1[N],
THR110CB111[C],
THR110O111[C],
THR110N611[N], 2[O], 3[C],
THR110C312[C], 1[N],
TRP111C111[O],
TRP111N111[C],
TRP111O512[C], 2[O], 1[N],
ARG116O211[O], 1[C],
ARG116CA111[O],
ARG116CD412[O], 2[C],
ARG116C111[O],
ARG116NE713[O], 3[C], 1[N],
ARG116CB211[C], 1[O],
ARG116CG412[C], 2[O],
ARG116CZ512[C], 2[O], 1[N],
HIS117NE2713[C], 3[O], 1[N],
HIS117CB111[O],
HIS117CD2613[O], 3[C],
HIS117CE1711[N], 3[C], 3[O],
HIS117ND1411[C], 3[O],
HIS117CG411[C], 3[O],
HIS117N111[O],
LEU133CD2211[O], 1[C],
Total = 44



Download csv file of statistical distribution of contacts