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 :C5_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C5_S1
Complex: CIT_B_2(1WDI) / Model_34(1WDI/A) = [4.5] Download453.1022.40MSDDMLTTEDFDFDLPEELIAQTPLKDRDHSRLLVLDRKTGEMEDKHFHEIIEELQPGDALVMNNTRVLPARLYGEKPDTGAHLEVLLLTNTQGDTWETLIKPAKRAKVGTRISFGDGRLQAVVKEELEHGGRIIDFEYEGIFLEILESLGEMPLPPYIKERLEDPDRYQTVYAKENGSAAAPTAGLHFTKELLDEIEAKGVELVYLTLHVGLGTFRPVSVDKIEEHHMHSEFYRLTEEAAERLNQVRKNGGKIVAVGTTSIRTLETIGTKFNGEIKADSGWTDIFITPGYEFKVVEAFSTNFHLPKSTLVMLVSAFAGRELTLSAYQHAIEERYRFFSFGDAMFVK
Complex: UNL_A_3(1VKY) / Model_2(1VKY/A) = [4.1] Download481.4415.25MSDDMLTTEDFDFDLPEELIAQTPLKDRDHSRLLVLDRKTGEMEDKHFHEIIEELQPGDALVMNNTRVLPARLYGEKPDTGAHLEVLLLTNTQGDTWETLIKPAKRAKVGTRISFGDGRLQAVVKEELEHGGRIIDFEYEGIFLEILESLGEMPLPPYIKERLEDPDRYQTVYAKENGSAAAPTAGLHFTKELLDEIEAKGVELVYLTLHVGLGTFRPVSVDKIEEHHMHSEFYRLTEEAAERLNQVRKNGGKIVAVGTTSIRTLETIGTKFNGEIKADSGWTDIFITPGYEFKVVEAFSTNFHLPKSTLVMLVSAFAGRELTLSAYQHAIEERYRFFSFGDAMFVK
Consensus
[pKd Mean = 4.30]
-467
(s=14)
18
(s=3)
MSDDMLTTEDFDFDLPEELIAQTPLKDRDHSRLLVLDRKTGEMEDKHFHEIIEELQPGDALVMNNTRVLPARLYGEKPDTGAHLEVLLLTNTQGDTWETLIKPAKRAKVGTRISFGDGRLQAVVKEELEHGGRIIDFEYEGIFLEILESLGEMPLPPYIKERLEDPDRYQTVYAKENGSAAAPTAGLHFTKELLDEIEAKGVELVYLTLHVGLGTFRPVSVDKIEEHHMHSEFYRLTEEAAERLNQVRKNGGKIVAVGTTSIRTLETIGTKFNGEIKADSGWTDIFITPGYEFKVVEAFSTNFHLPKSTLVMLVSAFAGRELTLSAYQHAIEERYRFFSFGDAMFVK



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]
ASN64OD1622[C], 4[O],
ASN64ND21329[O], 4[C],
ASN64CG826[O], 2[C],
THR66OG1222[O],
THR184OG12226[C], 16[O],
THR184CG22126[C], 15[O],
LEU187CG121[O],
HIS188CD2721[C], 6[O],
HIS188CE1121[O],
HIS188CG121[O],
HIS188NE2721[C], 6[O],
LEU209CG121[O],
LEU209CD2322[C], 1[O],
LEU209CD1121[O],
GLU232OE1422[C], 2[O],
GLU232OE2121[O],
GLU232CD121[O],
VAL257CG112210[O], 2[C],
THR259OG122216[O], 6[C],
THR259CG22226[C], 16[O],
THR260CG21223[C], 9[O],
THR260OG12226[C], 16[O],
SER261OG826[O], 2[C],
ILE262CG1424[O],
ILE262CD1422[C], 2[O],
ARG263CD221[O], 1[C],
ARG263CZ222[O],
ARG263NE222[O],
PHE299CE11925[C], 14[O],
PHE299CG524[O], 1[C],
PHE299CE219214[O], 5[C],
PHE299CD2625[O], 1[C],
PHE299CD11229[O], 3[C],
PHE299CZ19214[O], 5[C],
SER300OG424[O],
THR301OG122216[O], 6[C],
THR301CG21424[C], 10[O],
ASN302CG2226[C], 16[O],
ASN302OD119213[O], 6[C],
ASN302ND22226[C], 16[O],
HIS304NE22026[C], 14[O],
HIS304CD21625[C], 11[O],
HIS304ND12026[C], 14[O],
HIS304CG1625[C], 11[O],
HIS304CE122216[O], 6[C],
LEU310CG1826[C], 12[O],
LEU310CD12126[C], 15[O],
LEU310CD220214[O], 6[C],
LEU313CD2222[O],
LEU313CD1222[O],
VAL314CG2625[O], 1[C],
PHE338CD1222[O],
PHE338CE1121[O],
PHE338CG121[O],
SER339OG1424[C], 10[O],
Total = 55



Download csv file of statistical distribution of contacts