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 :C8_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 C8_S1
Complex: 3FL_A_3(3FCL) / Model_22(3FCL/A) = [5.8] Download1399.0031.22MEFLKEIIHNSWQEVLSSEFSKDYYLHLREFLKKEYASQKIHPDMYHIYEALELTPYEEVKVVILGQDPYHGENQAHGLSFSVQPGVKIPPSLRNIYKELYDDLGIAPVQHGNLVSWAKQGVLLLNTVLTVREGQAYSHRGKGWERLTDTIIEKLNEREKPIVFILWGKPAQEKIKMIDKSRHIIITSPHPSPLSASRGFFGSKPFSKTNDALLALGEEPIDWQLPETV
Complex: FCF_A_2(3FCF) / Model_20(3FCF/A) = [5.6] Download1449.6034.40MEFLKEIIHNSWQEVLSSEFSKDYYLHLREFLKKEYASQKIHPDMYHIYEALELTPYEEVKVVILGQDPYHGENQAHGLSFSVQPGVKIPPSLRNIYKELYDDLGIAPVQHGNLVSWAKQGVLLLNTVLTVREGQAYSHRGKGWERLTDTIIEKLNEREKPIVFILWGKPAQEKIKMIDKSRHIIITSPHPSPLSASRGFFGSKPFSKTNDALLALGEEPIDWQLPETV
Complex: 3FI_A_2(3FCI) / Model_24(3FCI/A) = [5.4] Download1369.1035.06MEFLKEIIHNSWQEVLSSEFSKDYYLHLREFLKKEYASQKIHPDMYHIYEALELTPYEEVKVVILGQDPYHGENQAHGLSFSVQPGVKIPPSLRNIYKELYDDLGIAPVQHGNLVSWAKQGVLLLNTVLTVREGQAYSHRGKGWERLTDTIIEKLNEREKPIVFILWGKPAQEKIKMIDKSRHIIITSPHPSPLSASRGFFGSKPFSKTNDALLALGEEPIDWQLPETV
Complex: 302_B_2(2HXM) / Model_16(2HXM/A) = [5.4] Download1317.1832.97MEFLKEIIHNSWQEVLSSEFSKDYYLHLREFLKKEYASQKIHPDMYHIYEALELTPYEEVKVVILGQDPYHGENQAHGLSFSVQPGVKIPPSLRNIYKELYDDLGIAPVQHGNLVSWAKQGVLLLNTVLTVREGQAYSHRGKGWERLTDTIIEKLNEREKPIVFILWGKPAQEKIKMIDKSRHIIITSPHPSPLSASRGFFGSKPFSKTNDALLALGEEPIDWQLPETV
Complex: DUR_A_2(2C53) / Model_63(2C53/A) = [4.2] Download872.4438.40MEFLKEIIHNSWQEVLSSEFSKDYYLHLREFLKKEYASQKIHPDMYHIYEALELTPYEEVKVVILGQDPYHGENQAHGLSFSVQPGVKIPPSLRNIYKELYDDLGIAPVQHGNLVSWAKQGVLLLNTVLTVREGQAYSHRGKGWERLTDTIIEKLNEREKPIVFILWGKPAQEKIKMIDKSRHIIITSPHPSPLSASRGFFGSKPFSKTNDALLALGEEPIDWQLPETV
Consensus
[pKd Mean = 5.28]		-1281
(s=208)		34
(s=2)		MEFLKEIIHNSWQEVLSSEFSKDYYLHLREFLKKEYASQKIHPDMYHIYEALELTPYEEVKVVILGQDPYHGENQAHGLSFSVQPGVKIPPSLRNIYKELYDDLGIAPVQHGNLVSWAKQGVLLLNTVLTVREGQAYSHRGKGWERLTDTIIEKLNEREKPIVFILWGKPAQEKIKMIDKSRHIIITSPHPSPLSASRGFFGSKPFSKTNDALLALGEEPIDWQLPETV



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]
ILE64CG23123[N],
LEU65CD13123[O],
LEU65CG3123[O],
GLN67OE1871220[O], 2[S], 47[C], 18[N],
GLN67NE2641218[O], 2[S], 33[C], 11[N],
GLN67CD861221[N], 43[C], 2[S], 20[O],
GLN67CG1041258[C], 2[S], 20[O], 24[N],
ASP68CG891223[N], 19[O], 1[S], 46[C],
ASP68OD2551225[C], 1[S], 12[O], 17[N],
ASP68OD1621217[N], 29[C], 2[S], 14[O],
PRO69CD90121[F], 21[O], 1[S], 45[C], 22[N],
PRO69CG781218[N], 20[O], 1[F], 39[C],
TYR70CE21101226[O], 1[F], 55[C], 28[N],
TYR70CE1124121[F], 30[O], 1[S], 64[C], 28[N],
TYR70CD21041228[N], 20[O], 1[F], 55[C],
TYR70CG1151228[N], 1[F], 1[S], 26[O], 59[C],
TYR70CD11231229[O], 1[S], 1[F], 64[C], 28[N],
TYR70CZ1191262[C], 1[F], 1[S], 27[O], 28[N],
HIS71CG5123[N], 2[C],
HIS71ND137124[O], 25[C], 8[N],
HIS71NE29122[N], 7[C],
HIS71CE131125[N], 19[C], 7[O],
HIS71CD23122[C], 1[N],
GLN75CD5123[C], 1[F], 1[N],
GLN75CG1121[F],
GLN75OE121125[N], 1[F], 15[C],
SER80OG1001222[O], 1[S], 1[F], 50[C], 26[N],
PHE81CE21341232[N], 1[S], 30[O], 1[F], 70[C],
PHE81CG1111228[N], 55[C], 26[O], 1[S], 1[F],
PHE81CD11121227[O], 1[S], 1[F], 55[C], 28[N],
PHE81CZ1321231[N], 1[F], 1[S], 29[O], 70[C],
PHE81CD21171228[N], 1[S], 27[O], 1[F], 60[C],
PHE81CE11141228[N], 56[C], 28[O], 1[S], 1[F],
SER82OG1121[O],
VAL83CG120123[N], 1[F], 6[O], 10[C],
PRO90CD13128[C], 2[O], 1[F], 2[N],
PRO90CG39124[O], 1[F], 26[C], 8[N],
PRO91CG9124[C], 4[O], 1[N],
PRO91CD19125[N], 10[C], 4[O],
SER92OG1401232[N], 1[S], 25[O], 1[F], 81[C],
LEU93CD13121[C], 1[F], 1[N],
LEU93CD21121[F],
LEU93CG1121[F],
ASN95ND21121[O],
ILE96CG12121[O], 1[C],
ILE96CD169128[O], 1[F], 41[C], 19[N],
LEU114CD12122[O],
ASN126OD11051251[C], 1[S], 24[O], 1[F], 28[N],
ASN126ND21001250[C], 1[S], 22[O], 1[F], 26[N],
ASN126CG991224[N], 1[S], 23[O], 1[F], 50[C],
THR127OG111121[N], 10[O],
THR127CG21121[O],
TYR137CE2721212[N], 41[C], 2[S], 17[O],
TYR137CG15122[N], 7[C], 1[S], 5[O],
TYR137CD1451210[N], 23[C], 1[S], 11[O],
TYR137CD2291216[C], 2[S], 7[O], 4[N],
TYR137CE1811248[C], 2[S], 16[O], 15[N],
TYR137CZ981220[N], 20[O], 2[S], 56[C],
ARG140CZ4121[C], 1[S], 2[O],
TRP167CG5124[O], 1[C],
TRP167CD25124[O], 1[S],
TRP167CE3301210[N], 9[O], 1[S], 10[C],
TRP167CZ314123[C], 4[O], 1[S], 6[N],
LYS169CD20127[O], 13[C],
LYS169NZ12125[C], 7[O],
LYS169CG211214[C], 7[O],
LYS169CE171210[C], 7[O],
PRO170CG54124[N], 15[O], 2[S], 33[C],
PRO170CD501212[O], 1[S], 34[C], 3[N],
GLN172OE19123[C], 6[O],
GLN172CG7121[C], 6[O],
GLN172CD9123[C], 6[O],
GLN172NE29123[C], 6[O],
GLU173CG2122[O],
GLU173OE12122[O],
GLU173OE22122[O],
GLU173CD2122[O],
LYS174NZ1121[O],
PRO189CG3123[O],
PRO189CD1121[O],
HIS190CD21351283[C], 2[S], 24[O], 26[N],
HIS190NE21451230[O], 2[S], 1[F], 85[C], 27[N],
HIS190CE11471227[N], 88[C], 29[O], 2[S], 1[F],
HIS190ND11361283[C], 1[F], 2[S], 25[O], 25[N],
HIS190CG1251223[O], 2[S], 78[C], 22[N],
PRO191CD951262[C], 1[S], 16[O], 16[N],
PRO191CG881216[O], 1[S], 51[C], 20[N],
SER192OG891214[N], 56[C], 1[S], 18[O],
PRO193CD531231[C], 11[O], 10[N],
PRO193CG241214[C], 7[O], 3[N],
LEU194CD152129[O], 1[S], 36[C], 6[N],
LEU194CD222122[N], 5[O], 1[S], 14[C],
LEU194CG43126[O], 1[S], 31[C], 5[N],
SER195OG571212[O], 1[S], 40[C], 4[N],
ARG198NE10128[C], 2[O],
ARG198CG2122[C],
ARG198CZ15123[O], 12[C],
ARG198CD9122[O], 7[C],
Total = 98



Download csv file of statistical distribution of contacts