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] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C4_S1
Complex: GTP_A_5(4EDK) / Model_36(4EDK/A) = [7.2] Download1412.58-0.50MEVLCMVDKQVIEEIKNNANIVEVIGDVISLQKAGRNYLGLCPFHGEKTPSFSVVEDKQFYHCFGCGRSGDVFKFIEEYQGVTFMEAVQILGQRVGIEVEKPLYSEQKPASPHQALYDMHEDAAKFYHAILMTTTMGEEARNYLYQRGLTDEVLKHFWIGLAPPERNYLYQRLSDQYREEDLLDSGLFYLSDANQFVDTFHNRIMFPLTNDQGKVIAFSGRIWQKTDSQTSKYKNSRSTVIFNKSYELYHMDRAKRSSGKASEIYLMEGFMDVIAAYRAGIENAVASMGTALSREHVEHLKRLTKKLVLVYDGDKAGQAATLKALDEIGDMPVQIVSMPDNLDPDEYLQKNGPEDLAYLLTKTRISPIEFYIHQYKPENGENLQAQIEFLEKIAPLIVQEKSIAAQNSYIHILADSLASFDYTQIEQIVNESRQVQRQNRMERISRPTPITMPVTKQLSAIMRAEAHLLYRMMESPLVLNDYRLREDFAFATPEFQVLHDLLGQYGNLPPEVLAEQTEEVERAWYQVLAQDLPAEISPQELSEVEMTRNKALLNQDNMRIKKKVQEASHVGDTDTALEELERLISQKRRME
Complex: UTP_A_5(4EDR) / Model_5(4EDR/A) = [6.8] Download959.32-1.60MEVLCMVDKQVIEEIKNNANIVEVIGDVISLQKAGRNYLGLCPFHGEKTPSFSVVEDKQFYHCFGCGRSGDVFKFIEEYQGVTFMEAVQILGQRVGIEVEKPLYSEQKPASPHQALYDMHEDAAKFYHAILMTTTMGEEARNYLYQRGLTDEVLKHFWIGLAPPERNYLYQRLSDQYREEDLLDSGLFYLSDANQFVDTFHNRIMFPLTNDQGKVIAFSGRIWQKTDSQTSKYKNSRSTVIFNKSYELYHMDRAKRSSGKASEIYLMEGFMDVIAAYRAGIENAVASMGTALSREHVEHLKRLTKKLVLVYDGDKAGQAATLKALDEIGDMPVQIVSMPDNLDPDEYLQKNGPEDLAYLLTKTRISPIEFYIHQYKPENGENLQAQIEFLEKIAPLIVQEKSIAAQNSYIHILADSLASFDYTQIEQIVNESRQVQRQNRMERISRPTPITMPVTKQLSAIMRAEAHLLYRMMESPLVLNDYRLREDFAFATPEFQVLHDLLGQYGNLPPEVLAEQTEEVERAWYQVLAQDLPAEISPQELSEVEMTRNKALLNQDNMRIKKKVQEASHVGDTDTALEELERLISQKRRME
Complex: ATP_A_4(4EDG) / Model_3(4EDG/A) = [6.5] Download1024.86-2.36MEVLCMVDKQVIEEIKNNANIVEVIGDVISLQKAGRNYLGLCPFHGEKTPSFSVVEDKQFYHCFGCGRSGDVFKFIEEYQGVTFMEAVQILGQRVGIEVEKPLYSEQKPASPHQALYDMHEDAAKFYHAILMTTTMGEEARNYLYQRGLTDEVLKHFWIGLAPPERNYLYQRLSDQYREEDLLDSGLFYLSDANQFVDTFHNRIMFPLTNDQGKVIAFSGRIWQKTDSQTSKYKNSRSTVIFNKSYELYHMDRAKRSSGKASEIYLMEGFMDVIAAYRAGIENAVASMGTALSREHVEHLKRLTKKLVLVYDGDKAGQAATLKALDEIGDMPVQIVSMPDNLDPDEYLQKNGPEDLAYLLTKTRISPIEFYIHQYKPENGENLQAQIEFLEKIAPLIVQEKSIAAQNSYIHILADSLASFDYTQIEQIVNESRQVQRQNRMERISRPTPITMPVTKQLSAIMRAEAHLLYRMMESPLVLNDYRLREDFAFATPEFQVLHDLLGQYGNLPPEVLAEQTEEVERAWYQVLAQDLPAEISPQELSEVEMTRNKALLNQDNMRIKKKVQEASHVGDTDTALEELERLISQKRRME
Complex: CTP_A_2(4EE1) / Model_8(4EE1/A) = [6.2] Download962.48-0.21MEVLCMVDKQVIEEIKNNANIVEVIGDVISLQKAGRNYLGLCPFHGEKTPSFSVVEDKQFYHCFGCGRSGDVFKFIEEYQGVTFMEAVQILGQRVGIEVEKPLYSEQKPASPHQALYDMHEDAAKFYHAILMTTTMGEEARNYLYQRGLTDEVLKHFWIGLAPPERNYLYQRLSDQYREEDLLDSGLFYLSDANQFVDTFHNRIMFPLTNDQGKVIAFSGRIWQKTDSQTSKYKNSRSTVIFNKSYELYHMDRAKRSSGKASEIYLMEGFMDVIAAYRAGIENAVASMGTALSREHVEHLKRLTKKLVLVYDGDKAGQAATLKALDEIGDMPVQIVSMPDNLDPDEYLQKNGPEDLAYLLTKTRISPIEFYIHQYKPENGENLQAQIEFLEKIAPLIVQEKSIAAQNSYIHILADSLASFDYTQIEQIVNESRQVQRQNRMERISRPTPITMPVTKQLSAIMRAEAHLLYRMMESPLVLNDYRLREDFAFATPEFQVLHDLLGQYGNLPPEVLAEQTEEVERAWYQVLAQDLPAEISPQELSEVEMTRNKALLNQDNMRIKKKVQEASHVGDTDTALEELERLISQKRRME
Complex: G4P_A_3(4EDT) / Model_6(4EDT/A) = [4.7] Download1727.410.32MEVLCMVDKQVIEEIKNNANIVEVIGDVISLQKAGRNYLGLCPFHGEKTPSFSVVEDKQFYHCFGCGRSGDVFKFIEEYQGVTFMEAVQILGQRVGIEVEKPLYSEQKPASPHQALYDMHEDAAKFYHAILMTTTMGEEARNYLYQRGLTDEVLKHFWIGLAPPERNYLYQRLSDQYREEDLLDSGLFYLSDANQFVDTFHNRIMFPLTNDQGKVIAFSGRIWQKTDSQTSKYKNSRSTVIFNKSYELYHMDRAKRSSGKASEIYLMEGFMDVIAAYRAGIENAVASMGTALSREHVEHLKRLTKKLVLVYDGDKAGQAATLKALDEIGDMPVQIVSMPDNLDPDEYLQKNGPEDLAYLLTKTRISPIEFYIHQYKPENGENLQAQIEFLEKIAPLIVQEKSIAAQNSYIHILADSLASFDYTQIEQIVNESRQVQRQNRMERISRPTPITMPVTKQLSAIMRAEAHLLYRMMESPLVLNDYRLREDFAFATPEFQVLHDLLGQYGNLPPEVLAEQTEEVERAWYQVLAQDLPAEISPQELSEVEMTRNKALLNQDNMRIKKKVQEASHVGDTDTALEELERLISQKRRME
Consensus
[pKd Mean = 6.28]
-1217
(s=305)
0
(s=1)
MEVLCMVDKQVIEEIKNNANIVEVIGDVISLQKAGRNYLGLCPFHGEKTPSFSVVEDKQFYHCFGCGRSGDVFKFIEEYQGVTFMEAVQILGQRVGIEVEKPLYSEQKPASPHQALYDMHEDAAKFYHAILMTTTMGEEARNYLYQRGLTDEVLKHFWIGLAPPERNYLYQRLSDQYREEDLLDSGLFYLSDANQFVDTFHNRIMFPLTNDQGKVIAFSGRIWQKTDSQTSKYKNSRSTVIFNKSYELYHMDRAKRSSGKASEIYLMEGFMDVIAAYRAGIENAVASMGTALSREHVEHLKRLTKKLVLVYDGDKAGQAATLKALDEIGDMPVQIVSMPDNLDPDEYLQKNGPEDLAYLLTKTRISPIEFYIHQYKPENGENLQAQIEFLEKIAPLIVQEKSIAAQNSYIHILADSLASFDYTQIEQIVNESRQVQRQNRMERISRPTPITMPVTKQLSAIMRAEAHLLYRMMESPLVLNDYRLREDFAFATPEFQVLHDLLGQYGNLPPEVLAEQTEEVERAWYQVLAQDLPAEISPQELSEVEMTRNKALLNQDNMRIKKKVQEASHVGDTDTALEELERLISQKRRME



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]
TYR143CE117712[O], 5[P],
TYR143CD1171[O],
TYR143CD2575[O],
TYR143CZ2476[P], 18[O],
TYR143CE22076[P], 14[O],
ARG147NE47712[P], 35[O],
ARG147CZ54742[O], 12[P],
ARG147CG21715[O], 6[P],
ARG147CD3076[P], 24[O],
ARG203CZ472[O], 2[N],
PHE206CE2676[O],
PHE206CD2171[O],
PHE206CZ676[O],
PHE206CE1474[O],
LEU208CD2373[O],
LEU208CD1272[O],
SER219OG58713[O], 32[C], 13[N],
ARG221CD48736[O], 12[P],
ARG221CG4772[N], 4[C], 29[O], 12[P],
ARG221NE6471[C], 15[P], 48[O],
ARG221CZ61749[O], 12[P],
ILE222CD12074[O], 8[C], 8[N],
ILE222CG2674[O], 1[N], 1[C],
ILE222CG11979[O], 4[N], 6[C],
THR230CG229712[N], 13[C], 4[O],
THR230OG12078[C], 8[N], 4[O],
SER231OG53718[N], 29[C], 6[O],
LYS232CE177725[N], 58[C], 17[P], 77[O],
LYS232CD160717[P], 70[O], 52[C], 21[N],
LYS232NZ177779[O], 19[P], 58[C], 21[N],
LYS232CG149717[P], 60[O], 48[C], 24[N],
TYR233CE2165719[N], 52[C], 77[O], 17[P],
TYR233CD1134717[N], 39[C], 17[P], 61[O],
TYR233CD2176777[O], 17[P], 60[C], 22[N],
TYR233CZ147741[C], 14[N], 17[P], 75[O],
TYR233CG153767[O], 17[P], 50[C], 19[N],
TYR233CE1133736[C], 12[N], 68[O], 17[P],
LYS234CG672[C], 4[N],
ASN235CG60714[O], 13[N], 33[C],
ASN235ND270715[N], 39[C], 16[O],
ASN235OD162715[O], 14[N], 33[C],
LYS244CG271[N], 1[O],
LYS244CD1073[N], 4[C], 3[O],
LYS244NZ171[N],
LYS244CE873[C], 3[N], 2[O],
TYR249CG272[O],
GLU268OE289728[C], 3[N], 12[P], 46[O],
GLU268CG6072[N], 15[C], 8[P], 35[O],
GLU268OE165736[O], 10[P], 17[C], 2[N],
GLU268CD78713[P], 44[O], 19[C], 2[N],
PHE270CE286730[C], 8[N], 9[P], 39[O],
PHE270CD27576[N], 28[C], 5[P], 36[O],
PHE270CE133724[O], 1[P], 8[C],
PHE270CD126710[C], 16[O],
PHE270CG43722[O], 3[P], 18[C],
PHE270CZ6274[N], 18[C], 33[O], 7[P],
MET271CE55712[P], 43[O],
MET271SD47735[O], 12[P],
MET271CG6072[C], 46[O], 12[P],
ASP272OD17375[C], 51[O], 17[P],
ASP272OD290717[P], 57[O], 16[C],
ASP272CG76712[C], 47[O], 17[P],
VAL273CG2474[O],
SER287OG31712[O], 18[C], 1[N],
MET288CE45714[O], 23[C], 8[N],
MET288CG21710[C], 11[O],
MET288SD29712[O], 1[N], 16[C],
THR290CG21475[C], 4[N], 5[O],
THR290OG1171[N],
TYR311CD2171[C],
ASP312OD178715[C], 1[N], 49[O], 13[P],
ASP312CG7471[N], 14[C], 15[P], 44[O],
ASP312OD2102721[C], 2[N], 17[P], 62[O],
ASP314CG2673[C], 4[P], 19[O],
ASP314OD125719[O], 4[P], 2[C],
ASP314OD24278[P], 26[O], 8[C],
LYS315CG272[O],
LYS315CD171[O],
ASN341OD1574[O], 1[P],
ASN341CG171[O],
ASP343CG72717[P], 51[O], 4[C],
ASP343OD290710[C], 18[P], 62[O],
ASP343OD16071[C], 17[P], 42[O],
PRO344CD14713[O], 1[P],
ASP345CG46735[O], 11[P],
ASP345OD11874[P], 14[O],
ASP345OD248712[P], 36[O],
GLU346CD4372[C], 12[P], 29[O],
GLU346OE250711[P], 36[O], 3[C],
GLU346OE128720[O], 6[P], 2[C],
GLU346CG32722[O], 10[P],
GLN349NE2776[O], 1[P],
GLN349OE1575[O],
GLN349CD676[O],
Total = 94



Download csv file of statistical distribution of contacts