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: PUS_A_3(3X44) / Model_36(3X44/A) = [7.4] Download692.9224.71MSIYNNITELIGQTPIVKLNNIVPEGAADVYIKLEAFNPGSSVKDRIALSMIEKAEQDGILKLGSTIVEATSGNTGIGLSWVGAAKGYKVVIVMPETMSVERRKIIQAYGAELVLTPGSEGMKGAIAKAQEIAAERDGFLPLQFDNPANPEVHERTTGAEILAAFGKDGLDAFVAGVGTGGTISGVSHALKSENSNIQVFAVEADESAILSGEKPGPHKIQGISAGFIPDTLDTKAYDGIVRVTSDDALALGREIGGKEGFLVGISSAAAIYGAIEVAKKLGTGKKVLALAPDNGERYLSTALYEL
Complex: P1T_X_3(5DBH) / Model_49(5DBH/X) = [7.4] Download545.6719.97MSIYNNITELIGQTPIVKLNNIVPEGAADVYIKLEAFNPGSSVKDRIALSMIEKAEQDGILKLGSTIVEATSGNTGIGLSWVGAAKGYKVVIVMPETMSVERRKIIQAYGAELVLTPGSEGMKGAIAKAQEIAAERDGFLPLQFDNPANPEVHERTTGAEILAAFGKDGLDAFVAGVGTGGTISGVSHALKSENSNIQVFAVEADESAILSGEKPGPHKIQGISAGFIPDTLDTKAYDGIVRVTSDDALALGREIGGKEGFLVGISSAAAIYGAIEVAKKLGTGKKVLALAPDNGERYLSTALYEL
Complex: AWH_A_3(3ZEI) / Model_4(3ZEI/A) = [6.1] Download1694.0919.90MSIYNNITELIGQTPIVKLNNIVPEGAADVYIKLEAFNPGSSVKDRIALSMIEKAEQDGILKLGSTIVEATSGNTGIGLSWVGAAKGYKVVIVMPETMSVERRKIIQAYGAELVLTPGSEGMKGAIAKAQEIAAERDGFLPLQFDNPANPEVHERTTGAEILAAFGKDGLDAFVAGVGTGGTISGVSHALKSENSNIQVFAVEADESAILSGEKPGPHKIQGISAGFIPDTLDTKAYDGIVRVTSDDALALGREIGGKEGFLVGISSAAAIYGAIEVAKKLGTGKKVLALAPDNGERYLSTALYEL
Complex: PLP_X_4(4ZU6) / Model_50(4ZU6/X) = [5.0] Download471.7419.10MSIYNNITELIGQTPIVKLNNIVPEGAADVYIKLEAFNPGSSVKDRIALSMIEKAEQDGILKLGSTIVEATSGNTGIGLSWVGAAKGYKVVIVMPETMSVERRKIIQAYGAELVLTPGSEGMKGAIAKAQEIAAERDGFLPLQFDNPANPEVHERTTGAEILAAFGKDGLDAFVAGVGTGGTISGVSHALKSENSNIQVFAVEADESAILSGEKPGPHKIQGISAGFIPDTLDTKAYDGIVRVTSDDALALGREIGGKEGFLVGISSAAAIYGAIEVAKKLGTGKKVLALAPDNGERYLSTALYEL
Complex: OAS_X_3(4ZU6) / Model_50(4ZU6/X) = [3.9] Download375.4320.29MSIYNNITELIGQTPIVKLNNIVPEGAADVYIKLEAFNPGSSVKDRIALSMIEKAEQDGILKLGSTIVEATSGNTGIGLSWVGAAKGYKVVIVMPETMSVERRKIIQAYGAELVLTPGSEGMKGAIAKAQEIAAERDGFLPLQFDNPANPEVHERTTGAEILAAFGKDGLDAFVAGVGTGGTISGVSHALKSENSNIQVFAVEADESAILSGEKPGPHKIQGISAGFIPDTLDTKAYDGIVRVTSDDALALGREIGGKEGFLVGISSAAAIYGAIEVAKKLGTGKKVLALAPDNGERYLSTALYEL
Consensus
[pKd Mean = 5.96]
-755
(s=480)
20
(s=2)
MSIYNNITELIGQTPIVKLNNIVPEGAADVYIKLEAFNPGSSVKDRIALSMIEKAEQDGILKLGSTIVEATSGNTGIGLSWVGAAKGYKVVIVMPETMSVERRKIIQAYGAELVLTPGSEGMKGAIAKAQEIAAERDGFLPLQFDNPANPEVHERTTGAEILAAFGKDGLDAFVAGVGTGGTISGVSHALKSENSNIQVFAVEADESAILSGEKPGPHKIQGISAGFIPDTLDTKAYDGIVRVTSDDALALGREIGGKEGFLVGISSAAAIYGAIEVAKKLGTGKKVLALAPDNGERYLSTALYEL



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]
SER42OG3556[N], 7[O], 22[C],
VAL43CG242521[C], 3[N], 15[O], 3[P],
VAL43CG156528[C], 19[O], 3[P], 6[N],
LYS44CG5852[P], 20[O], 5[N], 31[C],
LYS44CD5955[N], 2[P], 20[O], 32[C],
LYS44NZ53519[O], 2[P], 4[N], 28[C],
LYS44CE5955[N], 2[P], 20[O], 32[C],
ILE47CG12651[N], 3[P], 12[O], 10[C],
ILE47CD14153[N], 3[P], 19[O], 16[C],
ILE47CG21252[P], 8[O], 2[C],
GLU69CG1155[C], 6[O],
GLU69OE1151[O],
GLU69CD753[O], 4[C],
GLU69OE2956[C], 3[O],
THR71OG146516[O], 5[N], 25[C],
THR71CG22553[N], 10[O], 12[C],
SER72OG82510[N], 22[O], 49[C], 1[S],
ASN74OD137521[C], 6[N], 10[O],
ASN74CG48512[O], 6[N], 30[C],
ASN74ND256534[C], 16[O], 6[N],
THR75OG165535[C], 4[N], 23[O], 3[P],
THR75CG231515[C], 12[O], 4[N],
ILE77CD1353[O],
ILE77CG1353[O],
LEU79CD1151[O],
ILE92CG2353[O],
ILE92CD1151[O],
MET94SD752[C], 5[O],
MET94CG655[O], 1[C],
PRO95CG754[O], 1[N], 2[C],
PRO95CD1051[N], 7[O], 2[C],
MET98SD1553[C], 3[N], 9[O],
MET98CG551[C], 3[O], 1[N],
MET98CE1953[N], 8[O], 8[C],
ARG102CG555[O],
ARG102NE29512[O], 3[N], 14[C],
ARG102CZ2556[N], 6[O], 13[C],
ARG102CD1054[C], 6[O],
MET122SD4051[S], 5[N], 10[O], 24[C],
MET122CG3955[N], 8[O], 25[C], 1[S],
MET122CE43510[O], 6[N], 26[C], 1[S],
LYS123NZ552[C], 3[O],
LYS123CG1359[C], 4[O],
LYS123CE955[C], 4[O],
LYS123CD954[O], 5[C],
ILE126CG21059[C], 1[O],
ILE126CG115511[C], 3[O], 1[S],
ILE126CD12051[N], 6[O], 12[C], 1[S],
LEU142CD2252[C],
GLN143CG4651[S], 25[C], 5[N], 15[O],
GLN143NE25651[S], 30[C], 6[N], 19[O],
GLN143OE171534[C], 28[O], 3[P], 5[N], 1[S],
GLN143CD5751[S], 6[N], 3[P], 19[O], 28[C],
PHE144CZ62534[C], 7[N], 19[O], 1[P], 1[S],
PHE144CD15251[S], 29[C], 6[N], 15[O], 1[P],
PHE144CE25451[S], 31[C], 6[N], 15[O], 1[P],
PHE144CE162533[C], 19[O], 2[P], 7[N], 1[S],
PHE144CG44512[O], 3[N], 28[C], 1[S],
PHE144CD251530[C], 13[O], 1[P], 6[N], 1[S],
ASP145CG353[C],
ASP145OD2353[C],
ASP145OD1252[C],
ASN149ND22553[P], 13[O], 9[C],
ASN149OD115512[O], 3[P],
ASN149CG15512[O], 3[P],
PRO150CD353[O],
HIS153CD21553[P], 12[O],
HIS153ND11153[P], 8[O],
HIS153NE21954[C], 12[O], 3[P],
HIS153CG1053[P], 7[O],
HIS153CE11553[P], 12[O],
VAL177CG12451[N], 3[P], 12[O], 8[C],
VAL177CG22451[N], 3[P], 12[O], 8[C],
THR179CG267533[C], 5[N], 25[O], 3[P], 1[S],
THR179OG15555[N], 3[P], 20[O], 27[C],
THR182OG140520[C], 13[O], 3[P], 4[N],
THR182CG22453[P], 12[O], 9[C],
ILE183CD1651[P], 4[O], 1[C],
ILE183CG21058[O], 2[P],
ILE183CG1851[P], 6[O], 1[C],
SER184OG555[O],
SER207OG451[O], 1[N], 2[C],
ILE209CD1251[O], 1[N],
PRO215CD151[O],
PRO215CG151[O],
HIS218NE21653[N], 3[O], 9[C], 1[S],
HIS218ND1553[N], 1[O], 1[C],
HIS218CE11458[C], 3[N], 3[O],
HIS218CG352[N], 1[C],
HIS218CD2953[C], 3[N], 3[O],
ILE220CG21253[N], 9[C],
GLN221CD351[C], 2[O],
GLN221OE1853[O], 1[N], 4[C],
GLN221NE2151[O],
GLN221CG1158[C], 1[N], 2[O],
ILE223CG13454[O], 4[N], 26[C],
ILE223CG26153[P], 18[O], 7[N], 33[C],
ILE223CD11354[N], 9[C],
SER224OG753[C], 2[N], 2[O],
PHE227CG1951[S], 1[N], 5[O], 12[C],
PHE227CZ3154[N], 6[O], 20[C], 1[S],
PHE227CE13051[S], 20[C], 5[O], 4[N],
PHE227CE22151[S], 14[C], 2[N], 4[O],
PHE227CD21654[O], 11[C], 1[S],
PHE227CD12551[S], 17[C], 2[N], 5[O],
PRO229CG1351[N], 2[P], 7[O], 3[C],
PRO229CD351[C], 2[O],
THR231CG2252[O],
THR231OG11353[P], 10[O],
LEU232CD1252[O],
LEU232CG252[O],
TYR237CE2252[O],
TYR237CZ252[O],
ILE265CG1353[C],
SER266OG37524[C], 7[O], 6[N],
SER267OG1259[C], 3[N],
LEU290CG2353[N], 2[P], 6[O], 12[C],
LEU290CD23553[P], 11[O], 3[N], 18[C],
LEU290CD1855[O], 3[C],
PRO292CG4753[P], 15[O], 5[N], 24[C],
PRO292CD3153[N], 6[O], 22[C],
ASP293OD22554[N], 6[O], 15[C],
ASP293OD11651[N], 3[O], 12[C],
ASP293CG20514[C], 3[N], 3[O],
ARG297CD653[O], 3[C],
ARG297CG353[C],
TYR298CD2454[C],
TYR298CE21559[C], 3[O], 3[N],
TYR298CE11553[O], 3[N], 9[C],
TYR298CD1353[C],
TYR298CZ1559[C], 3[O], 3[N],
TYR298CG353[C],
Total = 132



Download csv file of statistical distribution of contacts