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 :C3_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 C3_S1
Complex: EDO_A_25(2ITB) / Model_29(2ITB/A) = [3.4] Download303.4019.47MSSINYDELMQPVLAFLGCQTPKEWLDEAVNNLDILMQDHANCEKKAAGTAMNLMFRYSFFTDLQVKLAQLVREEMLHYEQVLEFMTKRGQEWKGLSAGRYAGGLRKEIRTYEPEALIDVLVIGAFVEARSCERFYALAPCVDDELGRYYRYLLKSESRHFEDYLALALDVAKTAKMKDPEEDIQQRIEHIREVEKNLILTPDDTFRFHSGIPA
Consensus
[pKd Mean = 3.40]		-303
(s=0)		19
(s=0)		MSSINYDELMQPVLAFLGCQTPKEWLDEAVNNLDILMQDHANCEKKAAGTAMNLMFRYSFFTDLQVKLAQLVREEMLHYEQVLEFMTKRGQEWKGLSAGRYAGGLRKEIRTYEPEALIDVLVIGAFVEARSCERFYALAPCVDDELGRYYRYLLKSESRHFEDYLALALDVAKTAKMKDPEEDIQQRIEHIREVEKNLILTPDDTFRFHSGIPA



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]
GLU44OE1211[C], 1[O],
THR50OG1412[C], 2[O],
THR50CG2412[O], 2[C],
LEU54CG111[O],
LEU54CD1312[O], 1[C],
LEU68CD2212[O],
LEU71CD2412[C], 2[O],
LEU71CD1412[O], 2[C],
LEU71CG412[O], 2[C],
GLU75CG412[O], 2[C],
GLU75OE1412[C], 2[O],
GLU75OE2412[O], 2[C],
GLU75CD412[C], 2[O],
TYR101CE2111[C],
ARG106CD111[O],
ARG106NE211[C], 1[O],
ARG106CZ311[O], 2[C],
ILE123CG2211[C], 1[O],
VAL127CG2412[O], 2[C],
VAL127CG1412[C], 2[O],
GLU128OE1412[O], 2[C],
GLU128CD412[C], 2[O],
GLU128OE2412[C], 2[O],
GLU128CG412[O], 2[C],
SER131OG312[C], 1[O],
GLU157CD211[C], 1[O],
GLU157OE1311[O], 2[C],
HIS160CG211[C], 1[O],
HIS160CD2211[C], 1[O],
HIS160CE1211[C], 1[O],
HIS160ND1312[C], 1[O],
HIS160NE2111[O],
TYR164CE1412[C], 2[O],
TYR164CG412[C], 2[O],
TYR164CZ412[C], 2[O],
TYR164CD2412[O], 2[C],
TYR164CD1412[C], 2[O],
TYR164CE2412[O], 2[C],
HIS209CE1111[C],
HIS209NE2111[C],
Total = 40



Download csv file of statistical distribution of contacts