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_D_5(3VX4) / Model_22(3VX4/D) = [6.3] Download1278.868.83MVTIINIGGSYYLQGILDEYIPNQMKSTLGIISVGLVITYILQQVMSFSRDYLLTVLSQRLSIDVILSYIRHIFELPMSFFATRRTGEIISRFTDANSIIDALASTILSLFLDVSILILVGGVLLAQNPNLFLLSLLSIPIYMFIIFSFMKPFEKMNHDVMQSNSMVSSAIIEDINGIETIKSLTSEENRYQNIDSEFVDYLEKSFKLSKYSILQTSLKQGTKLVLNILILWFGAQLVMSSKISIGQLITFNTLFSYFTTPMENIINLQTKLQSAKVANNRLNEVYLVESEFQVQENPVHSHFLMGDIEFDDLSYKYGFGRDTLTDINLTIKQGDKVSLVGVSGSGKTTLAKMIVNFFKPYKGHISINHQDIKNIDKKVLRRHINYLPQQAYIFNGSILENLTLGGNHMISQEDILKAYELAEIRQDIERMPMGYQTQLSDGAGLSGGQKQRIALARALLTKSPVLILDEATSGLDVLTEKKVIDNLISLTDKTILFVAHRLSIAERTNRVIVLDQGKIIEVGSHQELMQAQGFYHHLFNK
Complex: ADP_A_2(4U00) / Model_80(4U00/A) = [4.4] Download903.758.87MVTIINIGGSYYLQGILDEYIPNQMKSTLGIISVGLVITYILQQVMSFSRDYLLTVLSQRLSIDVILSYIRHIFELPMSFFATRRTGEIISRFTDANSIIDALASTILSLFLDVSILILVGGVLLAQNPNLFLLSLLSIPIYMFIIFSFMKPFEKMNHDVMQSNSMVSSAIIEDINGIETIKSLTSEENRYQNIDSEFVDYLEKSFKLSKYSILQTSLKQGTKLVLNILILWFGAQLVMSSKISIGQLITFNTLFSYFTTPMENIINLQTKLQSAKVANNRLNEVYLVESEFQVQENPVHSHFLMGDIEFDDLSYKYGFGRDTLTDINLTIKQGDKVSLVGVSGSGKTTLAKMIVNFFKPYKGHISINHQDIKNIDKKVLRRHINYLPQQAYIFNGSILENLTLGGNHMISQEDILKAYELAEIRQDIERMPMGYQTQLSDGAGLSGGQKQRIALARALLTKSPVLILDEATSGLDVLTEKKVIDNLISLTDKTILFVAHRLSIAERTNRVIVLDQGKIIEVGSHQELMQAQGFYHHLFNK
Consensus
[pKd Mean = 5.35]		-1091
(s=187)		8
(s=0)		MVTIINIGGSYYLQGILDEYIPNQMKSTLGIISVGLVITYILQQVMSFSRDYLLTVLSQRLSIDVILSYIRHIFELPMSFFATRRTGEIISRFTDANSIIDALASTILSLFLDVSILILVGGVLLAQNPNLFLLSLLSIPIYMFIIFSFMKPFEKMNHDVMQSNSMVSSAIIEDINGIETIKSLTSEENRYQNIDSEFVDYLEKSFKLSKYSILQTSLKQGTKLVLNILILWFGAQLVMSSKISIGQLITFNTLFSYFTTPMENIINLQTKLQSAKVANNRLNEVYLVESEFQVQENPVHSHFLMGDIEFDDLSYKYGFGRDTLTDINLTIKQGDKVSLVGVSGSGKTTLAKMIVNFFKPYKGHISINHQDIKNIDKKVLRRHINYLPQQAYIFNGSILENLTLGGNHMISQEDILKAYELAEIRQDIERMPMGYQTQLSDGAGLSGGQKQRIALARALLTKSPVLILDEATSGLDVLTEKKVIDNLISLTDKTILFVAHRLSIAERTNRVIVLDQGKIIEVGSHQELMQAQGFYHHLFNK



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]
TYR315CZ523[C], 2[N],
TYR315CE21121[O], 5[N], 5[C],
TYR315CD2422[C], 1[O], 1[N],
TYR317CE223210[C], 7[O], 5[N], 1[P],
TYR317CD11628[C], 3[O], 5[N],
TYR317CZ2327[O], 5[N], 1[P], 10[C],
TYR317CD22221[P], 5[N], 6[O], 10[C],
TYR317CG19210[C], 5[N], 4[O],
TYR317CE12125[O], 5[N], 1[P], 10[C],
ARG321CZ121[O],
ARG321NE121[O],
THR323OG120210[C], 5[O], 4[N], 1[P],
THR323CG22328[O], 3[N], 2[P], 10[C],
LEU324CD1222[O],
LEU324CD21422[P], 8[O], 4[C],
LEU324CG723[C], 4[O],
LEU339CG121[O],
LEU339CD2222[O],
VAL342CG2923[P], 6[O],
SER343OG2524[C], 5[P], 16[O],
SER345OG2523[C], 5[P], 17[O],
LYS347CG2321[C], 17[O], 5[P],
LYS347CD1825[P], 13[O],
LYS347NZ2425[P], 17[O], 2[C],
LYS347CE20215[O], 5[P],
THR348CG228215[O], 3[N], 5[P], 5[C],
THR348OG127217[O], 1[N], 5[P], 4[C],
THR349OG15424[P], 10[N], 20[O], 20[C],
THR349CG236216[C], 2[P], 6[N], 12[O],
LYS352CD1625[O], 4[N], 2[P], 5[C],
LYS352CG421[P], 3[O],
LYS352NZ25210[C], 7[N], 1[P], 7[O],
LYS352CE2128[C], 7[O], 1[P], 5[N],
PHE358CZ1928[N], 1[O], 10[C],
PHE358CG422[C], 2[N],
PHE358CE2724[N], 3[C],
PHE358CE11728[C], 8[N], 1[O],
PHE358CD11025[N], 5[C],
PHE358CD2321[C], 2[N],
GLN389OE11423[P], 11[O],
GLN389CD1223[P], 9[O],
GLN389CG826[O], 2[P],
GLN389NE21028[O], 2[P],
ASP469CG16212[O], 4[P],
ASP469OD219214[O], 5[P],
ASP469OD12025[P], 15[O],
GLU470OE21724[P], 13[O],
GLU470CG1229[O], 3[P],
GLU470CD1229[O], 3[P],
GLU470OE11128[O], 3[P],
VAL498CG11423[P], 11[O],
VAL498CG2524[O], 1[P],
HIS500CG621[P], 5[O],
HIS500NE213210[O], 3[P],
HIS500ND1725[O], 2[P],
HIS500CE11229[O], 3[P],
HIS500CD21229[O], 3[P],
LEU514CD11123[P], 8[O],
LEU514CG222[O],
Total = 59



Download csv file of statistical distribution of contacts