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 :C2_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 C2_S1
Complex: ANP_J_5(3C41) / Model_72(3C41/J) = [6.6] Download1217.700.35MSIQVKNIEKHFGAFHALKNISLDFPEGELVALLGPSGCGKTTLLRIIAGLESAEGGQVLLEGEYATNVHVRERQVGFVFQHYALFRHMTVFDNIAFGLRVRPRATRPSEAEIKKRVTRLLDLVQLGFLADRYPAQLSGGQRQRIALARALAVEPRVLLLDEPFGALDAKVRKELRRWLRNLHDELHITSIFVTHDQEEALEVADQIIVMNKGNVEQIGSLREVYEKPATPFVFDFLGQANRFEGEHASGIIRIGNDRIELPTTVQAPQGKVIAFARPDELHIHAQPQANTIEATFVREVWIAGKVVAELQDRNGRLIEIALSSEAAKQHAFKPNQTVWVSASQLHLFADQVA
Complex: AT4_B_6(2OLK) / Model_83(2OLK/B) = [5.9] Download918.1210.53MSIQVKNIEKHFGAFHALKNISLDFPEGELVALLGPSGCGKTTLLRIIAGLESAEGGQVLLEGEYATNVHVRERQVGFVFQHYALFRHMTVFDNIAFGLRVRPRATRPSEAEIKKRVTRLLDLVQLGFLADRYPAQLSGGQRQRIALARALAVEPRVLLLDEPFGALDAKVRKELRRWLRNLHDELHITSIFVTHDQEEALEVADQIIVMNKGNVEQIGSLREVYEKPATPFVFDFLGQANRFEGEHASGIIRIGNDRIELPTTVQAPQGKVIAFARPDELHIHAQPQANTIEATFVREVWIAGKVVAELQDRNGRLIEIALSSEAAKQHAFKPNQTVWVSASQLHLFADQVA
Complex: ATP_A_6(4YMV) / Model_68(4YMV/A) = [5.8] Download987.25-1.22MSIQVKNIEKHFGAFHALKNISLDFPEGELVALLGPSGCGKTTLLRIIAGLESAEGGQVLLEGEYATNVHVRERQVGFVFQHYALFRHMTVFDNIAFGLRVRPRATRPSEAEIKKRVTRLLDLVQLGFLADRYPAQLSGGQRQRIALARALAVEPRVLLLDEPFGALDAKVRKELRRWLRNLHDELHITSIFVTHDQEEALEVADQIIVMNKGNVEQIGSLREVYEKPATPFVFDFLGQANRFEGEHASGIIRIGNDRIELPTTVQAPQGKVIAFARPDELHIHAQPQANTIEATFVREVWIAGKVVAELQDRNGRLIEIALSSEAAKQHAFKPNQTVWVSASQLHLFADQVA
Complex: ADP_A_5(2Q0H) / Model_76(2Q0H/A) = [5.5] Download750.593.13MSIQVKNIEKHFGAFHALKNISLDFPEGELVALLGPSGCGKTTLLRIIAGLESAEGGQVLLEGEYATNVHVRERQVGFVFQHYALFRHMTVFDNIAFGLRVRPRATRPSEAEIKKRVTRLLDLVQLGFLADRYPAQLSGGQRQRIALARALAVEPRVLLLDEPFGALDAKVRKELRRWLRNLHDELHITSIFVTHDQEEALEVADQIIVMNKGNVEQIGSLREVYEKPATPFVFDFLGQANRFEGEHASGIIRIGNDRIELPTTVQAPQGKVIAFARPDELHIHAQPQANTIEATFVREVWIAGKVVAELQDRNGRLIEIALSSEAAKQHAFKPNQTVWVSASQLHLFADQVA
Complex: AGS_B_6(3C4J) / Model_73(3C4J/B) = [4.9] Download1136.596.82MSIQVKNIEKHFGAFHALKNISLDFPEGELVALLGPSGCGKTTLLRIIAGLESAEGGQVLLEGEYATNVHVRERQVGFVFQHYALFRHMTVFDNIAFGLRVRPRATRPSEAEIKKRVTRLLDLVQLGFLADRYPAQLSGGQRQRIALARALAVEPRVLLLDEPFGALDAKVRKELRRWLRNLHDELHITSIFVTHDQEEALEVADQIIVMNKGNVEQIGSLREVYEKPATPFVFDFLGQANRFEGEHASGIIRIGNDRIELPTTVQAPQGKVIAFARPDELHIHAQPQANTIEATFVREVWIAGKVVAELQDRNGRLIEIALSSEAAKQHAFKPNQTVWVSASQLHLFADQVA
Consensus
[pKd Mean = 5.74]
-1002
(s=164)
3
(s=4)
MSIQVKNIEKHFGAFHALKNISLDFPEGELVALLGPSGCGKTTLLRIIAGLESAEGGQVLLEGEYATNVHVRERQVGFVFQHYALFRHMTVFDNIAFGLRVRPRATRPSEAEIKKRVTRLLDLVQLGFLADRYPAQLSGGQRQRIALARALAVEPRVLLLDEPFGALDAKVRKELRRWLRNLHDELHITSIFVTHDQEEALEVADQIIVMNKGNVEQIGSLREVYEKPATPFVFDFLGQANRFEGEHASGIIRIGNDRIELPTTVQAPQGKVIAFARPDELHIHAQPQANTIEATFVREVWIAGKVVAELQDRNGRLIEIALSSEAAKQHAFKPNQTVWVSASQLHLFADQVA



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]
LYS10CD462[N], 2[C],
LYS10CE39617[N], 21[C], 1[O],
LYS10NZ26613[C], 13[N],
LYS10CG2366[N], 7[O], 10[C],
PHE12CE179612[O], 42[C], 25[N],
PHE12CG94625[N], 19[O], 50[C],
PHE12CD2112650[C], 31[O], 25[N], 6[P],
PHE12CE2116650[C], 35[O], 25[N], 6[P],
PHE12CZ10766[P], 25[N], 26[O], 50[C],
PHE12CD178625[N], 42[C], 11[O],
PHE15CZ41613[O], 20[C], 6[N], 2[P],
PHE15CD263617[O], 33[C], 11[N], 2[P],
PHE15CD150613[O], 27[C], 10[N],
PHE15CG60612[N], 32[C], 16[O],
PHE15CE252618[O], 23[C], 9[N], 2[P],
PHE15CE13968[N], 12[O], 19[C],
LEU18CD1961[P], 8[O],
LEU18CG2565[P], 15[O], 5[C],
LEU18CD23465[C], 23[O], 6[P],
LEU33CD1161[O],
LEU33CD2463[O], 1[P],
LEU33CG262[O],
PRO36CD1169[O], 2[P],
PRO36CG1169[O], 2[P],
SER37OG68643[O], 9[C], 2[S], 1[N], 13[P],
CYS39SG6463[C], 44[O], 15[P], 1[N], 1[S],
LYS41CG6862[S], 15[P], 1[N], 48[O], 2[C],
LYS41CE62644[O], 2[S], 1[N], 15[P],
LYS41NZ7061[N], 15[P], 2[S], 4[C], 48[O],
LYS41CD57639[O], 15[P], 1[N], 2[S],
THR42OG19466[N], 15[P], 2[S], 21[C], 50[O],
THR42CG279610[C], 47[O], 5[N], 15[P], 2[S],
THR43OG1145657[O], 49[C], 1[S], 25[N], 13[P],
THR43CG28566[P], 15[N], 30[O], 34[C],
LEU44CG161[O],
LEU45CD1464[O],
LEU45CG464[O],
ARG46CG1764[N], 2[C], 11[O],
ARG46NE44616[C], 14[O], 3[P], 11[N],
ARG46CD43614[O], 12[C], 6[P], 11[N],
ARG46CZ58619[O], 19[C], 14[N], 6[P],
GLU52OE152624[C], 5[O], 23[N],
GLU52CG31614[N], 1[O], 16[C],
GLU52OE24864[O], 23[C], 1[P], 20[N],
GLU52CD4263[O], 21[C], 18[N],
GLN81CD961[P], 2[S], 6[O],
GLN81CG261[S], 1[O],
GLN81OE120613[O], 2[S], 5[P],
GLN81NE2762[S], 1[P], 4[O],
ASP161OD14962[S], 12[P], 1[N], 34[O],
ASP161CG39626[O], 2[S], 1[N], 10[P],
ASP161OD255637[O], 2[S], 1[N], 15[P],
GLU162CD3661[N], 9[P], 2[S], 24[O],
GLU162OE13061[N], 7[P], 2[S], 20[O],
GLU162OE243631[O], 2[S], 1[N], 9[P],
GLU162CG23615[O], 2[S], 6[P],
VAL193CG22867[P], 1[S], 20[O],
VAL193CG14362[S], 11[P], 1[N], 29[O],
HIS195ND1765[O], 1[P], 1[S],
HIS195CE11862[S], 4[P], 12[O],
HIS195NE222615[O], 5[P], 2[S],
HIS195CG861[S], 2[P], 5[O],
HIS195CD21361[S], 3[P], 9[O],
MET210CG565[O],
MET210SD22618[O], 4[P],
MET210CE2969[P], 20[O],
Total = 66



Download csv file of statistical distribution of contacts