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 :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: ATP_A_5(2BBT) / Model_87(2BBT/A) = [5.5] Download1173.5324.47MSILKTFLQKNKGLALLTFVMICLQIAGTLGVPKLVAKLIDTGIASGEASVIKKIGVEMLLVAFLGTIAAVASSYFSALASARFGFQTREKYFRKFQQLSMKDISRFSSGSLLTRMTNDVDNVQQMIVLFCQMILPAPVICVFTILMMFRYSLLLTWVTLISVVFYVWIVYRLMKRGAPLSLSIQPKMDRITITLREFFTGINMIRAFDNQSYEEKRTNKSFADYANQMIKVNRIFAWVTPIAFLLMGIVYASILWFGGNLVAEGALQIGVVTAVVEYSMLTLAYLMIAAMVLVIIPKSFASLRRIEEILQAEIEIEEETIKTVAEPTFDQTNAAAFEHVTFKYTEISDPVLEDIDFTIPKGKTTAIVGGTGSGKSSLAKLLLRLSDPTIGKVTLGGIPLTQMTQEQIRSHISYVPQKAFLFSGTILSNLQMGNEYASTEELSKAIKIAQLEELVDTLPDGLDSFVAQGGSNYSGGQKQRICIARALIKPAEIYVFDDSFSALDYKTDAALRAALHKHMSEKTLVIVAQRLSTIQQADNIIVLDEGKIVGQGTHEELLSNCQTYQEFAKSQGI
Complex: ADP_A_5(5L22) / Model_69(5L22/A) = [3.3] Download825.6425.69MSILKTFLQKNKGLALLTFVMICLQIAGTLGVPKLVAKLIDTGIASGEASVIKKIGVEMLLVAFLGTIAAVASSYFSALASARFGFQTREKYFRKFQQLSMKDISRFSSGSLLTRMTNDVDNVQQMIVLFCQMILPAPVICVFTILMMFRYSLLLTWVTLISVVFYVWIVYRLMKRGAPLSLSIQPKMDRITITLREFFTGINMIRAFDNQSYEEKRTNKSFADYANQMIKVNRIFAWVTPIAFLLMGIVYASILWFGGNLVAEGALQIGVVTAVVEYSMLTLAYLMIAAMVLVIIPKSFASLRRIEEILQAEIEIEEETIKTVAEPTFDQTNAAAFEHVTFKYTEISDPVLEDIDFTIPKGKTTAIVGGTGSGKSSLAKLLLRLSDPTIGKVTLGGIPLTQMTQEQIRSHISYVPQKAFLFSGTILSNLQMGNEYASTEELSKAIKIAQLEELVDTLPDGLDSFVAQGGSNYSGGQKQRICIARALIKPAEIYVFDDSFSALDYKTDAALRAALHKHMSEKTLVIVAQRLSTIQQADNIIVLDEGKIVGQGTHEELLSNCQTYQEFAKSQGI
Consensus
[pKd Mean = 4.40]		-999
(s=173)		25
(s=0)		MSILKTFLQKNKGLALLTFVMICLQIAGTLGVPKLVAKLIDTGIASGEASVIKKIGVEMLLVAFLGTIAAVASSYFSALASARFGFQTREKYFRKFQQLSMKDISRFSSGSLLTRMTNDVDNVQQMIVLFCQMILPAPVICVFTILMMFRYSLLLTWVTLISVVFYVWIVYRLMKRGAPLSLSIQPKMDRITITLREFFTGINMIRAFDNQSYEEKRTNKSFADYANQMIKVNRIFAWVTPIAFLLMGIVYASILWFGGNLVAEGALQIGVVTAVVEYSMLTLAYLMIAAMVLVIIPKSFASLRRIEEILQAEIEIEEETIKTVAEPTFDQTNAAAFEHVTFKYTEISDPVLEDIDFTIPKGKTTAIVGGTGSGKSSLAKLLLRLSDPTIGKVTLGGIPLTQMTQEQIRSHISYVPQKAFLFSGTILSNLQMGNEYASTEELSKAIKIAQLEELVDTLPDGLDSFVAQGGSNYSGGQKQRICIARALIKPAEIYVFDDSFSALDYKTDAALRAALHKHMSEKTLVIVAQRLSTIQQADNIIVLDEGKIVGQGTHEELLSNCQTYQEFAKSQGI



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]
VAL351CG138210[O], 19[C], 2[P], 7[N],
VAL351CG25128[N], 4[P], 19[O], 20[C],
LEU352CG421[C], 3[O],
LEU352CD1322[O], 1[C],
LEU352CD2521[P], 4[O],
ILE367CG2323[O],
THR371CG223215[O], 3[C], 5[P],
THR371OG11229[O], 3[P],
SER373OG2425[P], 2[C], 17[O],
LYS375CG2125[P], 16[O],
LYS375CE2025[P], 15[O],
LYS375NZ2425[P], 17[O], 2[C],
LYS375CD17212[O], 5[P],
SER376OG28217[O], 4[C], 2[N], 5[P],
SER377OG53219[O], 20[C], 4[P], 10[N],
LYS380CE3022[P], 7[N], 11[O], 10[C],
LYS380CD2628[O], 9[C], 7[N], 2[P],
LYS380CG1324[C], 3[O], 2[P], 4[N],
LYS380NZ3922[P], 10[N], 12[O], 15[C],
LEU385CD1121[N],
LEU385CD2121[N],
LEU385CG121[N],
SER386OG422[N], 2[C],
GLN417OE12225[P], 17[O],
GLN417NE217213[O], 4[P],
GLN417CG1222[P], 10[O],
GLN417CD19214[O], 5[P],
LYS418NZ121[N],
ASP497OD116213[O], 3[P],
ASP497OD21825[P], 13[O],
ASP497CG1229[O], 3[P],
ASP498OD2321[P], 2[O],
ASP498CG121[O],
VAL527CG11023[P], 7[O],
VAL527CG2625[O], 1[P],
GLN529OE1121[O],
GLN529NE2521[P], 4[O],
GLN529CG121[O],
GLN529CD322[O], 1[P],
LEU543CD11123[P], 8[O],
LEU543CD2121[O],
LEU543CG423[O], 1[P],
Total = 42



Download csv file of statistical distribution of contacts