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] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: TPT_A_3(1HCX) / Model_40(1HCX/A) = [6.9] Download1207.0749.11MEINVSKLRTDLPQVGVQPYRQVHAHSTGNPHSTVQNEADYHWRKDPELGFFSHIVGNGCIMQVGPVDNGAWDVGGGWNAETYAAVELIESHSTKEEFMTDYRLYIELLRNLADEAGLPKTLDTGSLAGIKTHEYCTNNQPNNHSDHVDPYPYLAKWGISREQFKHDIENGLTIETGWQKNDTGYWYVHSDGSYPKDKFEKINGTWYYFDSSGYMLADRWRKHTDGNWYWFDNSGEMATGWKKIADKWYYFNEEGAMKTGWVKYKDTWYYLDAKEGAMVSNAFIQSADGTGWYYLKPDGTLADRPEFTVEPDGLITVK
Complex: P6G_B_10(2BML) / Model_28(2BML/B) = [3.2] Download914.5445.50MEINVSKLRTDLPQVGVQPYRQVHAHSTGNPHSTVQNEADYHWRKDPELGFFSHIVGNGCIMQVGPVDNGAWDVGGGWNAETYAAVELIESHSTKEEFMTDYRLYIELLRNLADEAGLPKTLDTGSLAGIKTHEYCTNNQPNNHSDHVDPYPYLAKWGISREQFKHDIENGLTIETGWQKNDTGYWYVHSDGSYPKDKFEKINGTWYYFDSSGYMLADRWRKHTDGNWYWFDNSGEMATGWKKIADKWYYFNEEGAMKTGWVKYKDTWYYLDAKEGAMVSNAFIQSADGTGWYYLKPDGTLADRPEFTVEPDGLITVK
Consensus
[pKd Mean = 5.05]		-1060
(s=146)		47
(s=1)		MEINVSKLRTDLPQVGVQPYRQVHAHSTGNPHSTVQNEADYHWRKDPELGFFSHIVGNGCIMQVGPVDNGAWDVGGGWNAETYAAVELIESHSTKEEFMTDYRLYIELLRNLADEAGLPKTLDTGSLAGIKTHEYCTNNQPNNHSDHVDPYPYLAKWGISREQFKHDIENGLTIETGWQKNDTGYWYVHSDGSYPKDKFEKINGTWYYFDSSGYMLADRWRKHTDGNWYWFDNSGEMATGWKKIADKWYYFNEEGAMKTGWVKYKDTWYYLDAKEGAMVSNAFIQSADGTGWYYLKPDGTLADRPEFTVEPDGLITVK



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]
TRP241CE22122[N], 3[O], 15[C],
TRP241CZ321214[C], 3[O], 3[N],
TRP241NE11922[N], 2[O], 14[C],
TRP241CZ217213[C], 2[O], 2[N],
TRP241CE323216[C], 3[O], 3[N],
TRP241CD11922[N], 14[C], 2[O],
TRP241CD22223[O], 15[C], 3[N],
TRP241CG2123[O], 15[C], 2[N],
LYS243CG1126[C], 1[O], 3[N],
LYS243CE1229[C], 1[O], 1[N],
LYS243NZ523[C], 2[O],
LYS243CD1623[N], 11[C], 1[O],
TRP248CG2823[N], 21[C], 3[O],
TRP248CD12623[N], 19[C], 3[O],
TRP248CE230222[C], 4[O], 3[N],
TRP248CD229221[C], 4[O], 3[N],
TRP248CE328221[C], 3[O], 3[N],
TRP248CZ32823[N], 21[C], 3[O],
TRP248NE129222[C], 3[O], 3[N],
TRP248CZ23023[N], 22[C], 4[O],
TYR250CE1423[C], 1[O],
TYR250CG323[C],
TYR250CD1826[C], 2[O],
VAL262CG1323[C],
TYR264CG20213[C], 3[O], 3[N],
TYR264CD11722[N], 2[O], 12[C],
TYR264CE22423[N], 17[C], 3[O],
TYR264CE11722[O], 12[C], 2[N],
TYR264CD22423[O], 17[C], 3[N],
TYR264CZ2123[O], 14[C], 3[N],
LYS265CE725[C], 2[O],
LYS265NZ322[C], 1[O],
LYS265CD822[O], 6[C],
LYS265CG1027[C], 2[O], 1[N],
ASP266OD2121[O],
THR267CG2827[C], 1[O],
THR267OG1624[C], 2[O],
TYR269CD11922[N], 13[C], 3[O],
TYR269CE12523[O], 18[C], 3[N],
TYR269CE226218[C], 4[O], 3[N],
TYR269CG1822[N], 3[O], 13[C],
TYR269CZ2624[O], 18[C], 3[N],
TYR269CD222215[C], 4[O], 2[N],
LEU271CD2423[C], 1[O],
LEU271CG121[C],
MET278CE2322[N], 17[C], 3[O],
MET278CG18214[C], 2[O], 2[N],
MET278SD2322[N], 17[C], 3[O],
SER280OG322[C], 1[O],
ASP298OD22321[N], 5[O], 17[C],
ASP298CG2526[O], 18[C], 1[N],
ASP298OD123216[C], 6[O], 1[N],
THR300OG1521[O], 4[C],
THR300CG22422[N], 18[C], 4[O],
Total = 54



Download csv file of statistical distribution of contacts