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 :C3_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 C3_S1
Complex: TYU_A_10(2FR5) / Model_8(2FR5/A) = [4.1] Download736.65-0.94MATTELIELAIETSKHAYVPYSHFPIGAVLVAKDGSVYTGVNIENASYPLTNCGERTAIFKAISEGQREFSELIVYGQTEKPISPCGACRQVMAEFFEQDLKVTLVAKDKSTVEMTVGELLPYSFTDLN
Complex: URI_B_11(2FR6) / Model_31(2FR6/B) = [4.0] Download608.61-6.18MATTELIELAIETSKHAYVPYSHFPIGAVLVAKDGSVYTGVNIENASYPLTNCGERTAIFKAISEGQREFSELIVYGQTEKPISPCGACRQVMAEFFEQDLKVTLVAKDKSTVEMTVGELLPYSFTDLN
Complex: BRD_A_5(1MQ0) / Model_6(1MQ0/A) = [3.9] Download792.551.06MATTELIELAIETSKHAYVPYSHFPIGAVLVAKDGSVYTGVNIENASYPLTNCGERTAIFKAISEGQREFSELIVYGQTEKPISPCGACRQVMAEFFEQDLKVTLVAKDKSTVEMTVGELLPYSFTDLN
Complex: CTN_A_10(2FR6) / Model_9(2FR6/A) = [3.7] Download784.15-1.71MATTELIELAIETSKHAYVPYSHFPIGAVLVAKDGSVYTGVNIENASYPLTNCGERTAIFKAISEGQREFSELIVYGQTEKPISPCGACRQVMAEFFEQDLKVTLVAKDKSTVEMTVGELLPYSFTDLN
Complex: THU_B_5(1UWZ) / Model_79(1UWZ/B) = [3.2] Download486.715.35MATTELIELAIETSKHAYVPYSHFPIGAVLVAKDGSVYTGVNIENASYPLTNCGERTAIFKAISEGQREFSELIVYGQTEKPISPCGACRQVMAEFFEQDLKVTLVAKDKSTVEMTVGELLPYSFTDLN
Consensus
[pKd Mean = 3.78]		-681
(s=117)		0
(s=3)		MATTELIELAIETSKHAYVPYSHFPIGAVLVAKDGSVYTGVNIENASYPLTNCGERTAIFKAISEGQREFSELIVYGQTEKPISPCGACRQVMAEFFEQDLKVTLVAKDKSTVEMTVGELLPYSFTDLN



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]
VAL19CG227510[O], 17[C],
VAL19CG16055[N], 31[C], 24[O],
PRO20CD252[O],
TYR21CD1555[O],
TYR21CG252[O],
SER22OG54529[C], 5[N], 20[O],
PHE24CG7759[N], 44[C], 24[O],
PHE24CD154516[O], 33[C], 5[N],
PHE24CE149532[C], 6[N], 11[O],
PHE24CZ74517[O], 46[C], 11[N],
PHE24CD282525[O], 46[C], 11[N],
PHE24CE284527[O], 46[C], 11[N],
PRO25CD1055[C], 5[O],
ILE26CG184527[O], 11[N], 46[C],
ILE26CD184511[N], 46[C], 27[O],
ILE26CG275522[O], 42[C], 11[N],
ASN42ND280546[C], 10[N], 24[O],
ASN42OD168539[C], 10[N], 19[O],
ASN42CG81524[O], 46[C], 11[N],
ILE43CG1151[O],
GLU44OE152521[O], 2[N], 29[C],
GLU44CG5455[N], 25[C], 24[O],
GLU44CD51525[C], 5[N], 21[O],
GLU44OE256531[C], 3[N], 22[O],
TYR48CD1652[C], 4[O],
TYR48CE1251[O], 1[C],
THR51CG241515[O], 2[N], 24[C],
THR51OG156523[O], 4[N], 29[C],
ASN52OD1554[O], 1[C],
ASN52ND2252[O],
ASN52CG756[O], 1[C],
CYS53SG84527[O], 11[N], 46[C],
GLU55OE259517[O], 11[N], 31[C],
GLU55OE157511[N], 31[C], 15[O],
GLU55CG40521[C], 11[N], 8[O],
GLU55CD57515[O], 11[N], 31[C],
ARG56CZ1758[O], 7[C], 2[N],
ARG56NE1858[O], 4[N], 6[C],
ARG56CD751[N], 2[C], 4[O],
ARG56CG1456[O], 3[C], 5[N],
THR57OG1757[O],
VAL75CG14058[O], 11[N], 21[C],
VAL75CG225512[C], 6[N], 7[O],
THR79CG2151[C],
ILE83CG22553[O], 8[N], 14[C],
ILE83CD151528[C], 10[N], 13[O],
ILE83CG145511[O], 10[N], 24[C],
SER84OG1453[O], 10[C], 1[N],
PRO85CD2056[N], 11[C], 3[O],
PRO85CG2153[O], 12[C], 6[N],
CYS86SG61517[O], 33[C], 11[N],
CYS89SG54512[O], 31[C], 11[N],
ARG90CD151[O],
ARG90NE353[O],
ARG90CG453[O], 1[C],
MET93CE652[O], 2[C], 2[N],
MET93SD151[O],
LEU105CD2453[C], 1[N],
Total = 58



Download csv file of statistical distribution of contacts