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: ADP_A_3(3NHA) / Model_36(3NHA/A) = [6.8] Download1125.288.20MAVANCAKYNIRRSKMKTVQFFWHYFKVYKFSFVVVILMIVLATFAQSLFPVFSGQAVTQLANLVQAYQNGNPELVWQSLSGIMVNLGLLVLVLFISSVIYMCLMTRVIAESTNEMRKGLFGKLAQLTVSFFDRRQDGDILSHFTSDLDNILQAFNESLIQVMSNIVLYIGLILVMFSRNVTLALITIASTPLAFLMLIFIVKMARKYTNLQQKEVGKLNAYMDESISGQKAVIVQGIQEDMMAGFLEQNERVRKATFKGRMFSGILFPVMNGMSLINTAIVIFAGSAVLLNDKSIETSTALGLIVMFAQFSQQYYQPIIQVAASWGSLQLAFTGAERIQEMFDAEEEIRPEKAPTFTKLQESVEISHIDFSYLPDKPILKDVSISAPKGQMTAVVGPTGSGKTTIMNLINRFYDVDAGGIYFDGKDIRGYDLDSLRSKVGIVLQDSVLFSGTIRDNIRFGVPDASQEMVEVAAKATHIHDYIESLPDKYDTLIDDDQSIFSAGQKQLISIARTLMTDPEVLILDEATSNVDTVTESKIQHAMEVVVAGRTSFVIAHRLKTILNADQIIVLKDGEVIERGNHHELLKLGGFYSELYHNQFVFE
Complex: AGS_A_3(4S0F) / Model_17(4S0F/A) = [5.6] Download999.5019.05MAVANCAKYNIRRSKMKTVQFFWHYFKVYKFSFVVVILMIVLATFAQSLFPVFSGQAVTQLANLVQAYQNGNPELVWQSLSGIMVNLGLLVLVLFISSVIYMCLMTRVIAESTNEMRKGLFGKLAQLTVSFFDRRQDGDILSHFTSDLDNILQAFNESLIQVMSNIVLYIGLILVMFSRNVTLALITIASTPLAFLMLIFIVKMARKYTNLQQKEVGKLNAYMDESISGQKAVIVQGIQEDMMAGFLEQNERVRKATFKGRMFSGILFPVMNGMSLINTAIVIFAGSAVLLNDKSIETSTALGLIVMFAQFSQQYYQPIIQVAASWGSLQLAFTGAERIQEMFDAEEEIRPEKAPTFTKLQESVEISHIDFSYLPDKPILKDVSISAPKGQMTAVVGPTGSGKTTIMNLINRFYDVDAGGIYFDGKDIRGYDLDSLRSKVGIVLQDSVLFSGTIRDNIRFGVPDASQEMVEVAAKATHIHDYIESLPDKYDTLIDDDQSIFSAGQKQLISIARTLMTDPEVLILDEATSNVDTVTESKIQHAMEVVVAGRTSFVIAHRLKTILNADQIIVLKDGEVIERGNHHELLKLGGFYSELYHNQFVFE
Consensus
[pKd Mean = 6.20]		-1062
(s=62)		13
(s=5)		MAVANCAKYNIRRSKMKTVQFFWHYFKVYKFSFVVVILMIVLATFAQSLFPVFSGQAVTQLANLVQAYQNGNPELVWQSLSGIMVNLGLLVLVLFISSVIYMCLMTRVIAESTNEMRKGLFGKLAQLTVSFFDRRQDGDILSHFTSDLDNILQAFNESLIQVMSNIVLYIGLILVMFSRNVTLALITIASTPLAFLMLIFIVKMARKYTNLQQKEVGKLNAYMDESISGQKAVIVQGIQEDMMAGFLEQNERVRKATFKGRMFSGILFPVMNGMSLINTAIVIFAGSAVLLNDKSIETSTALGLIVMFAQFSQQYYQPIIQVAASWGSLQLAFTGAERIQEMFDAEEEIRPEKAPTFTKLQESVEISHIDFSYLPDKPILKDVSISAPKGQMTAVVGPTGSGKTTIMNLINRFYDVDAGGIYFDGKDIRGYDLDSLRSKVGIVLQDSVLFSGTIRDNIRFGVPDASQEMVEVAAKATHIHDYIESLPDKYDTLIDDDQSIFSAGQKQLISIARTLMTDPEVLILDEATSNVDTVTESKIQHAMEVVVAGRTSFVIAHRLKTILNADQIIVLKDGEVIERGNHHELLKLGGFYSELYHNQFVFE



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]
VAL129CG1322[N], 1[C],
SER130OG221[N], 1[C],
ASP133OD2925[N], 4[C],
ASP133CG723[N], 4[C],
ASP133OD1723[N], 4[C],
GLU346OE1121[N],
GLU346CD121[N],
GLU346OE2221[C], 1[N],
PHE371CE22228[N], 12[C], 2[O],
PHE371CD2922[O], 4[C], 3[N],
PHE371CZ1226[N], 5[C], 1[O],
SER372OG221[N], 1[C],
TYR373CE138210[N], 19[C], 8[O], 1[P],
TYR373CG36218[C], 10[N], 7[O], 1[P],
TYR373CE23621[P], 8[O], 17[C], 10[N],
TYR373CD236217[C], 10[N], 8[O], 1[P],
TYR373CD13627[O], 19[C], 10[N],
TYR373CZ39210[N], 18[C], 10[O], 1[P],
LEU374CD12129[N], 11[C], 1[O],
LEU374CG19210[C], 9[N],
LEU374CD21629[C], 7[N],
PRO375CD221[C], 1[N],
LYS377NZ924[O], 5[C],
LYS377CD825[C], 3[O],
LYS377CG422[C], 2[O],
LYS377CE825[C], 3[O],
ILE379CD13821[P], 8[O], 9[N], 20[C],
ILE379CG13728[O], 1[P], 19[C], 9[N],
ILE379CG23927[N], 20[C], 2[P], 10[O],
LEU380CD1222[O],
LEU380CG523[O], 2[C],
LEU380CD21022[C], 1[P], 7[O],
VAL395CG1421[P], 3[O],
PRO398CD421[P], 3[O],
PRO398CG423[O], 1[P],
THR399OG119213[O], 4[P], 1[C], 1[S],
THR399CG23225[P], 19[O], 1[S], 7[C],
SER401OG1624[C], 10[O], 2[P],
LYS403CD1725[P], 12[O],
LYS403CG2725[P], 17[O], 1[S], 4[C],
LYS403CE16212[O], 4[P],
LYS403NZ1821[C], 4[P], 13[O],
THR404OG13925[P], 18[O], 4[N], 12[C],
THR404CG237219[O], 5[P], 9[C], 3[N], 1[S],
THR405OG14322[P], 14[O], 19[C], 8[N],
THR405CG22521[P], 9[O], 11[C], 4[N],
ILE406CD1222[O],
ILE406CG1222[O],
MET407CE822[P], 6[O],
MET407SD222[O],
MET407CG222[O],
ASN408OD1421[C], 1[N], 2[O],
ASN408ND22921[P], 8[O], 6[N], 14[C],
ASN408CG1727[C], 4[N], 1[P], 5[O],
PHE413CE2121[N],
PHE413CD2121[N],
TYR414CG825[C], 3[N],
TYR414CE11721[O], 9[C], 7[N],
TYR414CZ1929[N], 10[C],
TYR414CE21728[N], 9[C],
TYR414CD21226[C], 6[N],
TYR414CD11227[C], 5[N],
LEU444CD2121[O],
GLN445NE2621[S], 1[P], 4[O],
GLN445OE1921[S], 6[O], 2[P],
GLN445CG921[S], 3[P], 5[O],
GLN445CD821[S], 5[O], 2[P],
ASP525OD21123[P], 7[O], 1[S],
ASP525CG821[S], 5[O], 2[P],
ASP525OD1724[O], 2[P], 1[S],
GLU526CG921[S], 6[O], 2[P],
GLU526OE1821[S], 2[P], 5[O],
GLU526OE21221[S], 3[P], 8[O],
GLU526CD1022[P], 7[O], 1[S],
SER529OG121[O],
VAL554CG1121[O],
ILE555CG21821[S], 4[P], 13[O],
ILE555CD12021[S], 5[P], 14[O],
ILE555CG119213[O], 5[P], 1[S],
HIS557CD21421[S], 10[O], 3[P],
HIS557NE22124[P], 13[O], 3[C], 1[S],
HIS557CG1221[S], 3[P], 8[O],
HIS557ND114210[O], 3[P], 1[S],
HIS557CE11821[C], 1[S], 12[O], 4[P],
LEU571CD1726[O], 1[P],
LEU571CG121[O],
ASP573OD1121[O],
Total = 87



Download csv file of statistical distribution of contacts