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 :C1_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 C1_S1
Complex: ACP_A_4(5X40) / Model_17(5X40/A) = [5.4] Download587.236.69MKLENIDKSIQKQDILQGISLEVSPQKLTAFIGPNGAGKSTLLSIMSRLTKKDRGVLSIKGREIESWNSQELAQELTILKQKINYQAKLTVEELVSFGRFPYSRGRLRSEDWEKIRETLNYLELTNLKDRYINSLSGGQLQRVFIAMVLAQDTDFILLDEPLNNLDIKQSVSMMQILRRLVEELGKTIIIVLHDINMASQYADEIVAFKDGQVFSKGRTDQIMQADLLSQLYEIPITLADINDKKICIYS
Complex: ADP_B_3(3J15) / Model_58(3J15/B) = [3.4] Download869.985.93MKLENIDKSIQKQDILQGISLEVSPQKLTAFIGPNGAGKSTLLSIMSRLTKKDRGVLSIKGREIESWNSQELAQELTILKQKINYQAKLTVEELVSFGRFPYSRGRLRSEDWEKIRETLNYLELTNLKDRYINSLSGGQLQRVFIAMVLAQDTDFILLDEPLNNLDIKQSVSMMQILRRLVEELGKTIIIVLHDINMASQYADEIVAFKDGQVFSKGRTDQIMQADLLSQLYEIPITLADINDKKICIYS
Consensus
[pKd Mean = 4.40]		-728
(s=141)		6
(s=0)		MKLENIDKSIQKQDILQGISLEVSPQKLTAFIGPNGAGKSTLLSIMSRLTKKDRGVLSIKGREIESWNSQELAQELTILKQKINYQAKLTVEELVSFGRFPYSRGRLRSEDWEKIRETLNYLELTNLKDRYINSLSGGQLQRVFIAMVLAQDTDFILLDEPLNNLDIKQSVSMMQILRRLVEELGKTIIIVLHDINMASQYADEIVAFKDGQVFSKGRTDQIMQADLLSQLYEIPITLADINDKKICIYS



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]
LEU21CG121[O],
LEU21CD2121[O],
PRO34CG222[O],
PRO34CD323[O],
ASN35CG1524[P], 1[C], 10[O],
ASN35ND21423[P], 1[C], 10[O],
ASN35OD11127[O], 1[C], 3[P],
LYS39CD16211[O], 4[P], 1[C],
LYS39CG2025[P], 1[C], 14[O],
LYS39CE1921[C], 5[P], 13[O],
LYS39NZ21215[O], 1[C], 5[P],
SER40OG2825[P], 5[C], 2[N], 16[O],
THR41OG14724[P], 19[C], 7[N], 17[O],
THR41CG22722[P], 10[C], 11[O], 4[N],
LEU43CD1121[O],
LEU43CG121[O],
SER44OG421[P], 3[O],
THR50CG2222[N],
THR50OG1321[C], 2[N],
GLN81CG1228[O], 1[C], 3[P],
GLN81OE12221[C], 5[P], 16[O],
GLN81NE218212[O], 5[P], 1[C],
GLN81CD2021[C], 5[P], 14[O],
LYS82CE121[O],
LYS82NZ121[O],
ASP159CG14210[O], 1[C], 3[P],
ASP159OD21921[C], 5[P], 13[O],
ASP159OD11724[P], 1[C], 12[O],
GLU160CD1228[O], 1[C], 3[P],
GLU160CG1123[P], 1[C], 7[O],
GLU160OE21524[P], 1[C], 10[O],
GLU160OE11329[O], 3[P], 1[C],
ASN163ND2121[O],
VAL191CG2625[O], 1[P],
VAL191CG11221[C], 3[P], 8[O],
HIS193CG624[O], 1[C], 1[P],
HIS193CD2822[P], 1[C], 5[O],
HIS193ND1724[O], 1[C], 2[P],
HIS193NE21329[O], 3[P], 1[C],
HIS193CE11222[P], 1[C], 9[O],
PHE208CG322[O], 1[P],
PHE208CD1121[O],
PHE208CE2524[O], 1[P],
PHE208CD2621[P], 5[O],
ASP210OD1121[O],
VAL213CG1421[P], 3[O],
PHE214CD21321[P], 5[C], 7[O],
PHE214CZ623[O], 3[C],
PHE214CD1322[C], 1[O],
PHE214CE21227[O], 1[P], 4[C],
PHE214CG824[O], 4[C],
PHE214CE1321[C], 2[O],
Total = 52



Download csv file of statistical distribution of contacts