Binding Site Information :
Doc...
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] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: GLV_A_3(2RDU) / Model_14(2RDU/A) = [3.5] Download233.0937.93MSYKTSNAEGHVDFINTYDLEPMAQQVIPKAAFGYIASGAEDTFTLRENIRAFNHKLIVPHTLCDVENPSTEIEFAGEKLSSPIIMAPVAAHKLANEQGEVATARGVHEFGSLYTTSSYSTVDLPEISEALQGTPHWFQFYFSKDDGINRHIMDRVKAEGYKAIVLTADATVGGNREVDKRNGFVFPVGMPIVEEYLPEGAGKSMDFVYKSAKQRLSPRDVEFIAEYSGLPVYVKGPQCREDVERSLAAGASGIWVTNHGGRQIDGGPAAFDSLQEVAEAVDRRVPIVFDSGVRRGQHVFKALASGADLVAIGRPVIYGLALGGSVGVRQVFEHLNAELKTVMQLSGAQTIEDVKHFKLRHNPYNPTFPVDPRDLKLY
Complex: PYR_B_7(1LDC) / Model_63(1LDC/B) = [3.1] Download517.4334.00MSYKTSNAEGHVDFINTYDLEPMAQQVIPKAAFGYIASGAEDTFTLRENIRAFNHKLIVPHTLCDVENPSTEIEFAGEKLSSPIIMAPVAAHKLANEQGEVATARGVHEFGSLYTTSSYSTVDLPEISEALQGTPHWFQFYFSKDDGINRHIMDRVKAEGYKAIVLTADATVGGNREVDKRNGFVFPVGMPIVEEYLPEGAGKSMDFVYKSAKQRLSPRDVEFIAEYSGLPVYVKGPQCREDVERSLAAGASGIWVTNHGGRQIDGGPAAFDSLQEVAEAVDRRVPIVFDSGVRRGQHVFKALASGADLVAIGRPVIYGLALGGSVGVRQVFEHLNAELKTVMQLSGAQTIEDVKHFKLRHNPYNPTFPVDPRDLKLY
Consensus
[pKd Mean = 3.30]		-375
(s=142)		35
(s=2)		MSYKTSNAEGHVDFINTYDLEPMAQQVIPKAAFGYIASGAEDTFTLRENIRAFNHKLIVPHTLCDVENPSTEIEFAGEKLSSPIIMAPVAAHKLANEQGEVATARGVHEFGSLYTTSSYSTVDLPEISEALQGTPHWFQFYFSKDDGINRHIMDRVKAEGYKAIVLTADATVGGNREVDKRNGFVFPVGMPIVEEYLPEGAGKSMDFVYKSAKQRLSPRDVEFIAEYSGLPVYVKGPQCREDVERSLAAGASGIWVTNHGGRQIDGGPAAFDSLQEVAEAVDRRVPIVFDSGVRRGQHVFKALASGADLVAIGRPVIYGLALGGSVGVRQVFEHLNAELKTVMQLSGAQTIEDVKHFKLRHNPYNPTFPVDPRDLKLY



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]
TYR35CG924[O], 5[C],
TYR35CE11126[O], 5[C],
TYR35CD11126[O], 5[C],
TYR35CE21125[C], 6[O],
TYR35CD21025[C], 5[O],
TYR35CZ1125[C], 6[O],
PRO88CG222[O],
VAL89CG2221[C], 1[O],
VAL89CG11125[C], 6[O],
SER117OG422[O], 2[C],
TYR119CD2523[O], 2[C],
TYR119CG422[O], 2[C],
TYR119CD1221[C], 1[O],
TYR119CZ221[O], 1[C],
TYR119CE2523[O], 2[C],
TYR119CE1221[C], 1[O],
SER120OG421[O], 3[C],
VAL122CG1321[O], 2[C],
VAL122CG2623[O], 3[C],
GLN139OE1622[O], 4[C],
GLN139NE2523[C], 2[O],
GLN139CG222[O],
GLN139CD522[O], 3[C],
TYR141CD1523[C], 2[O],
TYR141CG523[C], 2[O],
TYR141CE1925[C], 4[O],
TYR141CE21126[O], 5[C],
TYR141CD2722[O], 5[C],
TYR141CZ1125[C], 6[O],
THR167CG2523[O], 2[C],
THR167OG1222[O],
ASP169OD1421[C], 3[O],
ASP169OD2222[O],
ASP169CG121[O],
ARG176NE1126[O], 5[C],
ARG176CG724[O], 3[C],
ARG176CD1125[C], 6[O],
ARG176CZ1126[O], 5[C],
ASP179CG222[O],
ASP179OD2322[O], 1[C],
ASP179OD1421[C], 3[O],
PHE184CZ121[O],
PHE184CD1121[O],
PHE184CE1221[O], 1[C],
LYS203CD523[O], 2[C],
LYS203CE523[O], 2[C],
LYS203CG523[O], 2[C],
LYS203NZ522[C], 3[O],
VAL208CG2422[O], 2[C],
LYS235CE222[O],
LYS235NZ622[C], 4[O],
HIS259CD21126[O], 5[C],
HIS259CE11126[O], 5[C],
HIS259NE21126[O], 5[C],
HIS259CG1125[C], 6[O],
HIS259ND11125[C], 6[O],
ARG262CZ1126[O], 5[C],
ARG262NE1126[O], 5[C],
ARG262CD1126[O], 5[C],
ARG262CG1026[O], 4[C],
GLN263CD1126[O], 5[C],
GLN263CG925[O], 4[C],
GLN263OE11024[C], 6[O],
GLN263NE21025[O], 5[C],
ARG314CZ222[O],
Total = 65



Download csv file of statistical distribution of contacts