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: ATP_A_5(1L2T) / Model_53(1L2T/A) = [4.2] Download534.1810.53MERTAIVIQDLSAAYQGKTVLKTINLTINPQKITGIIGPNGAGKSTFMKSLLELIPATTGKVTFSGQSVNSVRKKIAYVEQRSELDLSFPIDVLGVVLLGTYPSLRIGQRPGKKEKERARQALKKVGMEEYAKRQISELSGGQLQRVFIARALAQGAEWIFLDEPFVGIDALSERKIFDILQELKNSGKTILIVHHDLHKVEEYFDEVILLNKQLIASGPVQEVFTSKNLQLAYGEIIRHLVKGGEKK
Complex: ADP_A_3(3TIF) / Model_51(3TIF/A) = [4.1] Download339.8114.57MERTAIVIQDLSAAYQGKTVLKTINLTINPQKITGIIGPNGAGKSTFMKSLLELIPATTGKVTFSGQSVNSVRKKIAYVEQRSELDLSFPIDVLGVVLLGTYPSLRIGQRPGKKEKERARQALKKVGMEEYAKRQISELSGGQLQRVFIARALAQGAEWIFLDEPFVGIDALSERKIFDILQELKNSGKTILIVHHDLHKVEEYFDEVILLNKQLIASGPVQEVFTSKNLQLAYGEIIRHLVKGGEKK
Consensus
[pKd Mean = 4.15]		-436
(s=97)		12
(s=2)		MERTAIVIQDLSAAYQGKTVLKTINLTINPQKITGIIGPNGAGKSTFMKSLLELIPATTGKVTFSGQSVNSVRKKIAYVEQRSELDLSFPIDVLGVVLLGTYPSLRIGQRPGKKEKERARQALKKVGMEEYAKRQISELSGGQLQRVFIARALAQGAEWIFLDEPFVGIDALSERKIFDILQELKNSGKTILIVHHDLHKVEEYFDEVILLNKQLIASGPVQEVFTSKNLQLAYGEIIRHLVKGGEKK



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]
LEU21CD21327[O], 4[C], 2[P],
LEU21CD1222[O],
LEU21CG1224[C], 2[P], 6[O],
ILE36CG2424[O],
PRO39CD424[O],
PRO39CG121[O],
ASN40OD11423[P], 11[O],
ASN40CG14211[O], 3[P],
ASN40ND2722[P], 5[O],
LYS44CD1825[P], 13[O],
LYS44CG23217[O], 1[C], 5[P],
LYS44NZ2422[C], 5[P], 17[O],
LYS44CE2125[P], 16[O],
SER45OG24217[O], 2[C], 5[P],
THR46OG148220[O], 6[N], 18[C], 4[P],
THR46CG229212[O], 2[P], 4[N], 11[C],
MET48CG121[O],
LYS49CD1226[O], 2[N], 2[C], 2[P],
LYS49CE1422[C], 2[N], 2[P], 8[O],
LYS49CG622[P], 4[O],
LYS49NZ2028[O], 2[P], 4[C], 6[N],
ILE55CD1621[O], 3[C], 2[N],
GLN81CG524[O], 1[P],
GLN81NE21524[P], 11[O],
GLN81OE114210[O], 4[P],
GLN81CD1229[O], 3[P],
ASP163OD11423[P], 11[O],
ASP163CG825[O], 3[P],
ASP163OD21429[O], 5[P],
GLU164CG725[O], 2[P],
GLU164OE213210[O], 3[P],
GLU164OE1827[O], 1[P],
GLU164CD1027[O], 3[P],
VAL194CG11223[P], 9[O],
VAL194CG2622[P], 4[O],
HIS196CE113210[O], 3[P],
HIS196NE21423[P], 11[O],
HIS196CD21223[P], 9[O],
HIS196ND11123[P], 8[O],
HIS196CG722[P], 5[O],
LEU211CD2121[O],
LEU211CG523[O], 2[P],
LEU211CD11224[P], 8[O],
Total = 43



Download csv file of statistical distribution of contacts