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_E_5(2V92) / Model_7(2V92/E) = [7.5] Download1147.3712.52MGSAVMDTKKKKDVSSPGGSGGKKNASQKRRSLRVHIPDLSSFAMPLLDGDLEGSGKHSSRKVDSPFGPGSPSKGFFSRGPQPRPSSPMSAPVRPKTSPGSPKTVFPFSYQESPPRSPRRMSFSGIFRSSSKESSPNSNPATSPGGIRFFSRSRKTSGLSSSPSTPTQVTKQHTFPLESYKHEPERLENRIYASSSPPDTGQRFCPSSFQSPTRPPLASPTHYAPSKAAALAAALGPAEAGMLEKLEFEDEAVEDSESGVYMRFMRSHKCYDIVPTSSKLVVFDTTLQVKKAFFALVANGVRAAPLWESKKQSFVGMLTITDFINILHRYYKSPMVQIYELEEHKIETWRELYLQETFKPLVNISPDASLFDAVYSLIKNKIHRLPVIDPISGNALYILTHKRILKFLQLFMSDMPKPAFMKQNLDELGIGTYHNIAFIHPDTPIIKALNIFVERRISALPVVDESGKVVDIYSKFDVINLAAEKTYNNLDITVTQALQHRSQYFEGVVKCNKLEILETIVDRIVRAEVHRLVVVNEADSIVGIISLSDILQALILTPAGAKQKETETE
Complex: ADP_C_12(5UFU) / Model_20(5UFU/C) = [6.4] Download1016.2517.72MGSAVMDTKKKKDVSSPGGSGGKKNASQKRRSLRVHIPDLSSFAMPLLDGDLEGSGKHSSRKVDSPFGPGSPSKGFFSRGPQPRPSSPMSAPVRPKTSPGSPKTVFPFSYQESPPRSPRRMSFSGIFRSSSKESSPNSNPATSPGGIRFFSRSRKTSGLSSSPSTPTQVTKQHTFPLESYKHEPERLENRIYASSSPPDTGQRFCPSSFQSPTRPPLASPTHYAPSKAAALAAALGPAEAGMLEKLEFEDEAVEDSESGVYMRFMRSHKCYDIVPTSSKLVVFDTTLQVKKAFFALVANGVRAAPLWESKKQSFVGMLTITDFINILHRYYKSPMVQIYELEEHKIETWRELYLQETFKPLVNISPDASLFDAVYSLIKNKIHRLPVIDPISGNALYILTHKRILKFLQLFMSDMPKPAFMKQNLDELGIGTYHNIAFIHPDTPIIKALNIFVERRISALPVVDESGKVVDIYSKFDVINLAAEKTYNNLDITVTQALQHRSQYFEGVVKCNKLEILETIVDRIVRAEVHRLVVVNEADSIVGIISLSDILQALILTPAGAKQKETETE
Consensus
[pKd Mean = 6.95]
-1081
(s=65)
15
(s=2)
MGSAVMDTKKKKDVSSPGGSGGKKNASQKRRSLRVHIPDLSSFAMPLLDGDLEGSGKHSSRKVDSPFGPGSPSKGFFSRGPQPRPSSPMSAPVRPKTSPGSPKTVFPFSYQESPPRSPRRMSFSGIFRSSSKESSPNSNPATSPGGIRFFSRSRKTSGLSSSPSTPTQVTKQHTFPLESYKHEPERLENRIYASSSPPDTGQRFCPSSFQSPTRPPLASPTHYAPSKAAALAAALGPAEAGMLEKLEFEDEAVEDSESGVYMRFMRSHKCYDIVPTSSKLVVFDTTLQVKKAFFALVANGVRAAPLWESKKQSFVGMLTITDFINILHRYYKSPMVQIYELEEHKIETWRELYLQETFKPLVNISPDASLFDAVYSLIKNKIHRLPVIDPISGNALYILTHKRILKFLQLFMSDMPKPAFMKQNLDELGIGTYHNIAFIHPDTPIIKALNIFVERRISALPVVDESGKVVDIYSKFDVINLAAEKTYNNLDITVTQALQHRSQYFEGVVKCNKLEILETIVDRIVRAEVHRLVVVNEADSIVGIISLSDILQALILTPAGAKQKETETE



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]
ARG302CZ1925[P], 14[O],
ARG302CD15212[O], 3[P],
ARG302CG1323[P], 10[O],
ARG302NE1624[P], 12[O],
LEU306CD1721[N], 2[O], 4[C],
LEU306CG222[O],
MET317SD28210[N], 14[C], 4[O],
MET317CE2422[O], 12[C], 10[N],
MET317CG3721[P], 10[N], 9[O], 17[C],
LEU318CD1824[C], 4[O],
LEU318CG623[C], 3[O],
LEU318CD2121[O],
THR319OG14725[N], 5[P], 14[C], 23[O],
THR319CG25428[N], 5[P], 18[C], 23[O],
ILE320CG114211[O], 3[P],
ILE320CD11123[P], 8[O],
ILE320CG21223[P], 9[O],
THR321OG142223[O], 12[C], 5[P], 2[N],
THR321CG24025[P], 2[N], 22[O], 11[C],
ASP322CG3525[N], 3[P], 14[C], 13[O],
ASP322OD23125[N], 2[P], 14[C], 10[O],
ASP322OD14426[N], 4[P], 16[C], 18[O],
ILE324CD1926[O], 3[P],
ILE324CG1323[O],
ASN325CG822[O], 6[C],
ASN325OD1523[C], 2[O],
ASN325ND21729[C], 8[O],
TRP349CD2121[O],
TRP349CZ3924[O], 5[C],
TRP349CE2222[O],
TRP349CZ2624[O], 2[C],
TRP349CE3524[O], 1[C],
ARG350NE421[N], 1[C], 2[O],
ARG350CD322[O], 1[N],
ARG350CG222[O],
ARG350CZ722[C], 2[O], 3[N],
TYR353CG522[O], 3[C],
TYR353CD2924[O], 5[C],
TYR353CE1825[C], 3[O],
TYR353CE21322[N], 6[C], 5[O],
TYR353CZ1025[C], 4[O], 1[N],
TYR353CD1523[C], 2[O],
LEU354CG1125[O], 5[C], 1[N],
LEU354CD21622[N], 5[O], 9[C],
LEU354CD11724[N], 8[C], 5[O],
LYS359CG1122[N], 6[C], 3[O],
LYS359CD822[O], 4[C], 2[N],
LYS359CE121[O],
PRO360CG522[C], 3[N],
PRO360CD624[N], 2[C],
LEU361CD21025[C], 5[N],
LEU361CG1728[C], 9[N],
LEU361CD12121[O], 10[C], 10[N],
VAL362CG221210[N], 11[C],
VAL362CG12021[O], 10[C], 9[N],
ASN363CG323[N],
ASN363ND2521[C], 4[N],
SER376OG421[C], 3[N],
LEU377CG121[N],
LEU377CD21124[N], 1[P], 3[C], 3[O],
ASN380OD1724[N], 3[C],
ASN380CG1025[N], 5[C],
ASN380ND2623[N], 3[C],
ILE382CG24523[P], 10[N], 13[O], 19[C],
ILE382CG143217[C], 13[O], 10[N], 3[P],
ILE382CD14023[P], 10[N], 11[O], 16[C],
HIS383NE224217[O], 2[C], 5[P],
HIS383CD22325[P], 1[C], 17[O],
HIS383CE12724[C], 18[O], 5[P],
HIS383CG3022[N], 5[P], 5[C], 18[O],
HIS383ND13523[N], 5[P], 8[C], 19[O],
ARG384CZ2121[C], 15[O], 5[P],
ARG384NE2823[C], 17[O], 3[N], 5[P],
ARG384CG49220[O], 16[C], 5[P], 8[N],
ARG384CD3025[P], 4[N], 17[O], 4[C],
LEU385CD2222[N],
LEU385CD11125[C], 6[N],
LEU385CG823[C], 5[N],
PRO386CG1828[N], 10[C],
PRO386CD20210[C], 10[N],
ILE388CD1121[N],
ILE398CG2922[C], 3[O], 4[N],
ILE398CG1121[N],
THR400CG2323[O],
HIS401ND1626[O],
HIS401CE1424[O],
HIS401CG121[O],
PHE452CE2222[O],
PHE452CG121[O],
PHE452CD2222[O],
ARG456CD222[C],
ARG456CG323[C],
ARG456NE222[C],
ILE457CG1121[O],
ILE457CG2121[O],
SER458OG1323[P], 10[O],
SER474OG524[O], 1[P],
LYS475NZ2725[C], 17[O], 5[P],
LYS475CG16212[O], 4[P],
LYS475CD2325[P], 16[O], 2[C],
LYS475CE2225[P], 15[O], 2[C],
PHE476CG121[O],
PHE476CD1121[O],
HIS530CG621[P], 5[O],
HIS530NE2927[O], 2[P],
HIS530CD2826[O], 2[P],
HIS530CE11022[P], 8[O],
HIS530ND1521[P], 4[O],
ARG531NE121[O],
ARG531CZ423[O], 1[P],
SER546OG121[O],
SER548OG222[O],
Total = 112



Download csv file of statistical distribution of contacts