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] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: GRX_A_2(4C4T) / Model_19(4C4T/A) = [6.6] Download434.100.73MKIKAALFDLDGVLVDTARYHYEAWLVLANQLSIPFTEKENEQLKGISRTESLERLLSFGKMEQKFSEKEKSAFAEQKNNLYLQAIQKMDETSVLPGAIAVLEYLKKTNIKIGLGSASKNARLILEKTNLTSYFDVLIDGTQVSKAKPDPEVFLKGAQQLNVPPNACLVIEDSEAGCQAALAGNMHVLGIGENINLPSAEYVIPDLTVFDQVRSFWHLSEAVSRI
Complex: G16_A_2(1O08) / Model_5(1O08/A) = [6.5] Download571.577.67MKIKAALFDLDGVLVDTARYHYEAWLVLANQLSIPFTEKENEQLKGISRTESLERLLSFGKMEQKFSEKEKSAFAEQKNNLYLQAIQKMDETSVLPGAIAVLEYLKKTNIKIGLGSASKNARLILEKTNLTSYFDVLIDGTQVSKAKPDPEVFLKGAQQLNVPPNACLVIEDSEAGCQAALAGNMHVLGIGENINLPSAEYVIPDLTVFDQVRSFWHLSEAVSRI
Complex: YO5_A_3(4C4R) / Model_17(4C4R/A) = [6.5] Download410.294.00MKIKAALFDLDGVLVDTARYHYEAWLVLANQLSIPFTEKENEQLKGISRTESLERLLSFGKMEQKFSEKEKSAFAEQKNNLYLQAIQKMDETSVLPGAIAVLEYLKKTNIKIGLGSASKNARLILEKTNLTSYFDVLIDGTQVSKAKPDPEVFLKGAQQLNVPPNACLVIEDSEAGCQAALAGNMHVLGIGENINLPSAEYVIPDLTVFDQVRSFWHLSEAVSRI
Complex: G7P_A_4(2WF7) / Model_31(2WF7/A) = [5.3] Download525.794.15MKIKAALFDLDGVLVDTARYHYEAWLVLANQLSIPFTEKENEQLKGISRTESLERLLSFGKMEQKFSEKEKSAFAEQKNNLYLQAIQKMDETSVLPGAIAVLEYLKKTNIKIGLGSASKNARLILEKTNLTSYFDVLIDGTQVSKAKPDPEVFLKGAQQLNVPPNACLVIEDSEAGCQAALAGNMHVLGIGENINLPSAEYVIPDLTVFDQVRSFWHLSEAVSRI
Complex: BG6_A_4(2WF6) / Model_12(2WF6/A) = [5.1] Download558.164.15MKIKAALFDLDGVLVDTARYHYEAWLVLANQLSIPFTEKENEQLKGISRTESLERLLSFGKMEQKFSEKEKSAFAEQKNNLYLQAIQKMDETSVLPGAIAVLEYLKKTNIKIGLGSASKNARLILEKTNLTSYFDVLIDGTQVSKAKPDPEVFLKGAQQLNVPPNACLVIEDSEAGCQAALAGNMHVLGIGENINLPSAEYVIPDLTVFDQVRSFWHLSEAVSRI
Consensus
[pKd Mean = 6.00]		-499
(s=65)		4
(s=2)		MKIKAALFDLDGVLVDTARYHYEAWLVLANQLSIPFTEKENEQLKGISRTESLERLLSFGKMEQKFSEKEKSAFAEQKNNLYLQAIQKMDETSVLPGAIAVLEYLKKTNIKIGLGSASKNARLILEKTNLTSYFDVLIDGTQVSKAKPDPEVFLKGAQQLNVPPNACLVIEDSEAGCQAALAGNMHVLGIGENINLPSAEYVIPDLTVFDQVRSFWHLSEAVSRI



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]
ASP9CG4381[P], 24[O], 18[C],
ASP9OD24381[P], 19[C], 23[O],
ASP9OD15881[P], 28[O], 29[C],
LEU10CG1684[C], 11[O], 1[P],
LEU10CD22084[C], 15[O], 1[P],
LEU10CD1988[O], 1[P],
ASP11CG10987[P], 1[F], 48[C], 53[O],
ASP11OD198847[C], 44[O], 7[P],
ASP11OD211887[P], 1[F], 48[C], 62[O],
VAL13CG2381[P], 2[O],
VAL13CG1181[O],
LEU14CD1181[O],
LEU14CG181[O],
ASP16OD1281[C], 1[O],
THR17CG21588[C], 7[O],
THR17OG149824[O], 23[C], 2[P],
HIS21ND113088[P], 1[F], 51[C], 70[O],
HIS21CE113289[P], 1[F], 51[C], 71[O],
HIS21CG13289[P], 1[F], 71[O], 51[C],
HIS21CD213389[P], 1[F], 51[C], 72[O],
HIS21NE2133872[O], 51[C], 1[F], 9[P],
TRP25CE324816[O], 8[C],
TRP25CD252829[O], 23[C],
TRP25CD18182[P], 38[O], 41[C],
TRP25CG48825[O], 23[C],
TRP25CZ328820[O], 8[C],
TRP25NE1111852[O], 50[C], 1[F], 8[P],
TRP25CZ29788[P], 1[F], 48[O], 40[C],
TRP25CE28988[P], 1[F], 40[C], 40[O],
ASN41ND222812[O], 10[C],
ASN41CG1584[C], 11[O],
ASN41OD121815[O], 6[C],
LEU44CD226817[O], 9[C],
LEU44CG34816[C], 18[O],
LEU44CD126817[O], 9[C],
LYS45CG50821[O], 29[C],
LYS45CE12812[O],
LYS45NZ181[O],
LYS45CD28812[C], 16[O],
ILE47CG165826[O], 39[C],
ILE47CG273846[C], 26[O], 1[F],
ILE47CD127816[O], 11[C],
SER48OG65833[O], 31[C], 1[F],
ARG49CZ70841[O], 20[C], 1[F], 8[P],
ARG49CD80828[C], 43[O], 1[F], 8[P],
ARG49NE86829[C], 48[O], 1[F], 8[P],
ARG49CG9088[P], 1[F], 35[C], 46[O],
THR50OG1181[F],
GLU51OE1181[O],
SER52OG10787[P], 1[F], 51[C], 48[O],
ARG55NE181[O],
ARG55CD181[O],
LEU56CD2181[O],
LEU56CG181[O],
LEU56CD1481[C], 3[O],
LYS78NZ11888[P], 1[F], 59[O], 50[C],
LYS78CE10188[P], 1[F], 52[O], 40[C],
LYS78CD75825[C], 41[O], 1[F], 8[P],
LYS78CG27819[O], 7[C], 1[P],
ASN79ND232824[O], 8[P],
ASN79OD15688[P], 1[F], 14[C], 33[O],
ASN79CG44832[O], 3[C], 1[F], 8[P],
TYR82CE17888[P], 39[O], 31[C],
TYR82CE28788[P], 46[O], 33[C],
TYR82CD15688[P], 20[C], 28[O],
TYR82CG5888[P], 16[C], 34[O],
TYR82CD268836[O], 24[C], 8[P],
TYR82CZ103843[C], 52[O], 8[P],
LEU83CD2382[O], 1[P],
LEU83CG282[O],
LEU83CD1181[O],
ILE86CD1888[O],
ILE86CG1282[O],
ILE86CG2181[O],
LEU114CG382[O], 1[P],
LEU114CD2281[P], 1[O],
LEU114CD1281[P], 1[O],
SER116OG10289[P], 1[F], 46[C], 46[O],
SER118OG128868[O], 50[C], 1[F], 9[P],
LYS119CG5888[P], 1[F], 15[C], 34[O],
LYS119CE4788[P], 1[F], 29[O], 9[C],
LYS119NZ2887[P], 1[F], 17[O], 3[C],
LYS119CD4788[P], 1[F], 29[O], 9[C],
ASN120ND27088[P], 1[F], 40[O], 21[C],
ASN120CG5588[P], 1[F], 34[O], 12[C],
ASN120OD14488[P], 30[O], 6[C],
LEU123CD1181[O],
ILE124CG1888[O],
ILE124CD13184[P], 5[C], 22[O],
THR141OG1181[O],
THR141CG2686[O],
LYS147CG21814[O], 6[C], 1[P],
LYS147CE38820[O], 17[C], 1[P],
LYS147NZ4881[P], 24[O], 23[C],
LYS147CD42821[O], 20[C], 1[P],
VAL152CG1181[O],
VAL152CG2181[O],
PHE153CD1181[O],
PHE153CZ281[O], 1[P],
PHE153CE2181[O],
PHE153CE1281[O], 1[P],
GLU171OE22481[P], 9[C], 14[O],
GLU171CG483[O], 1[P],
GLU171OE12281[P], 13[O], 8[C],
GLU171CD1881[P], 12[O], 5[C],
ASP172CG22816[O], 5[C], 1[P],
ASP172OD234820[O], 13[C], 1[P],
ASP172OD137816[C], 20[O], 1[P],
SER173OG35814[C], 20[O], 1[P],
Total = 109



Download csv file of statistical distribution of contacts