Binding Site Information :
Doc...
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 :C4_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C4_S1
Complex: BGP_A_3(4ZEN) / Model_12(4ZEN/A) = [4.0] Download730.138.12MEQLLPNQLEGAYDRDGKGLSVADAMPGGKQRFAIIGSEEFDWTIDQEKYIYPNHRGIDHYDRFKEDLALFAEMGFKCYRFSIAWTRIFPNGDEGTPNEAGLEFYDQLIDECLKYDIEPVITISHYEMPLHLAKEYGGWKNRKLIDFYERFAQTVLERYSSKVKYWMTFNEINSAFHFPALSQGLVKSNGARRVPKYFPSMA
Complex: BG6_A_3(4ZEP) / Model_13(4ZEP/A) = [3.6] Download731.858.12MEQLLPNQLEGAYDRDGKGLSVADAMPGGKQRFAIIGSEEFDWTIDQEKYIYPNHRGIDHYDRFKEDLALFAEMGFKCYRFSIAWTRIFPNGDEGTPNEAGLEFYDQLIDECLKYDIEPVITISHYEMPLHLAKEYGGWKNRKLIDFYERFAQTVLERYSSKVKYWMTFNEINSAFHFPALSQGLVKSNGARRVPKYFPSMA
Complex: LB2_B_7(3AHT) / Model_91(3AHT/B) = [3.4] Download288.893.50MEQLLPNQLEGAYDRDGKGLSVADAMPGGKQRFAIIGSEEFDWTIDQEKYIYPNHRGIDHYDRFKEDLALFAEMGFKCYRFSIAWTRIFPNGDEGTPNEAGLEFYDQLIDECLKYDIEPVITISHYEMPLHLAKEYGGWKNRKLIDFYERFAQTVLERYSSKVKYWMTFNEINSAFHFPALSQGLVKSNGARRVPKYFPSMA
Consensus
[pKd Mean = 3.67]		-583
(s=208)		6
(s=2)		MEQLLPNQLEGAYDRDGKGLSVADAMPGGKQRFAIIGSEEFDWTIDQEKYIYPNHRGIDHYDRFKEDLALFAEMGFKCYRFSIAWTRIFPNGDEGTPNEAGLEFYDQLIDECLKYDIEPVITISHYEMPLHLAKEYGGWKNRKLIDFYERFAQTVLERYSSKVKYWMTFNEINSAFHFPALSQGLVKSNGARRVPKYFPSMA



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]
GLN8CG24313[C], 11[O],
GLN8NE24231[P], 18[C], 23[O],
GLN8CD4232[P], 18[C], 22[O],
GLN8OE14432[P], 18[C], 24[O],
PHE41CZ131[O],
ARG80CZ935[C], 4[O],
ARG80NE232[O],
HIS125CD229315[O], 14[C],
HIS125CE132315[O], 17[C],
HIS125ND126314[C], 12[O],
HIS125CG20312[C], 8[O],
HIS125NE236320[C], 16[O],
TYR126CD120310[O], 10[C],
TYR126CE231315[O], 16[C],
TYR126CD222311[O], 11[C],
TYR126CG1537[C], 8[O],
TYR126CZ37319[C], 18[O],
TYR126CE131317[C], 14[O],
ASN170OD130316[C], 14[O],
ASN170CG28315[C], 13[O],
ASN170ND230314[O], 16[C],
GLU171OE247323[O], 24[C],
GLU171CG37317[O], 20[C],
GLU171CD46322[O], 24[C],
GLU171OE149324[O], 24[C], 1[P],
ASN173OD1131[O],
SER174OG1135[C], 6[O],
PHE178CE2333[O],
PHE178CE1131[O],
PHE178CZ434[O],
PHE178CD2131[O],
Total = 31



Download csv file of statistical distribution of contacts