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 :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ADP_A_3(4YER) / Model_68(4YER/A) = [6.5] Download872.4819.82MMIIEIDKLVKRYGDFVALNHFDLQVQEGEVLGLLGPNGSGKSTAINCMLSLLNYDKGTIKLFGTTMTPENYAVKAMIGVVPQDVAVFDELSVQENIDYFCGLYVSEKEKRKALIEEVIQLVGLEKYVSFRPGELSGGLKRRLNIACGIAHKPRLIFLDEPTVAVDPQSRNKILESIKELNRQGATIVYTTHYMEEVEILCDQIVIMDQGQVIAKGTKESLKDMVRTADRLTIDIPLLPENVLSAIQRTIASDGIAYKKGQLQVTTTELNTVLLPILTILQEEKISYGKIATKEASLNDVFLEITGKDLRD
Consensus
[pKd Mean = 6.50]		-872
(s=0)		19
(s=0)		MMIIEIDKLVKRYGDFVALNHFDLQVQEGEVLGLLGPNGSGKSTAINCMLSLLNYDKGTIKLFGTTMTPENYAVKAMIGVVPQDVAVFDELSVQENIDYFCGLYVSEKEKRKALIEEVIQLVGLEKYVSFRPGELSGGLKRRLNIACGIAHKPRLIFLDEPTVAVDPQSRNKILESIKELNRQGATIVYTTHYMEEVEILCDQIVIMDQGQVIAKGTKESLKDMVRTADRLTIDIPLLPENVLSAIQRTIASDGIAYKKGQLQVTTTELNTVLLPILTILQEEKISYGKIATKEASLNDVFLEITGKDLRD



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]
LYS11CG814[C], 1[O], 3[N],
LYS11CD111[N],
LYS11NZ111[N],
LYS11CE513[N], 2[C],
TYR13CG18110[C], 3[O], 5[N],
TYR13CE12315[N], 1[P], 7[O], 10[C],
TYR13CD21613[O], 8[C], 5[N],
TYR13CZ2111[P], 5[O], 10[C], 5[N],
TYR13CE21713[O], 9[C], 5[N],
TYR13CD12216[O], 1[P], 10[C], 5[N],
PHE16CE22011[P], 5[O], 10[C], 4[N],
PHE16CG1714[N], 3[O], 10[C],
PHE16CD218110[C], 4[O], 4[N],
PHE16CD11213[O], 7[C], 2[N],
PHE16CE11412[N], 8[C], 4[O],
PHE16CZ1614[O], 9[C], 3[N],
LEU19CD1111[O],
PRO37CG212[O],
PRO37CD312[O], 1[P],
ASN38OD1611[P], 5[O],
ASN38CG511[P], 4[O],
ASN38ND2311[P], 2[O],
SER40OG1112[P], 7[O], 2[C],
LYS42NZ1011[C], 2[P], 7[O],
LYS42CE812[P], 6[O],
LYS42CD712[P], 5[O],
LYS42CG1011[C], 2[P], 7[O],
SER43OG1112[P], 7[O], 2[C],
THR44OG12715[N], 10[C], 10[O], 2[P],
THR44CG21916[O], 1[P], 8[C], 4[N],
ILE46CG2212[O],
ASN47ND2712[N], 1[C], 1[P], 3[O],
ASN47CG212[O],
LEU53CD2611[O], 3[C], 2[N],
LEU53CD1412[N], 2[C],
LEU53CG212[N],
GLN83NE2212[O],
ASP159OD1812[P], 6[O],
ASP159OD2812[P], 6[O],
ASP159CG611[P], 5[O],
GLU160CG413[O], 1[P],
GLU160CD413[O], 1[P],
GLU160OE2514[O], 1[P],
GLU160OE1313[O],
THR190OG1411[P], 3[O],
THR190CG2312[O], 1[P],
HIS192CG212[O],
HIS192ND1413[O], 1[P],
HIS192CE1111[O],
MET207CE413[O], 1[P],
MET207SD111[O],
MET207CG111[O],
GLN209OE1411[O], 3[C],
GLN209NE2413[C], 1[O],
GLN209CD413[C], 1[O],
Total = 55



Download csv file of statistical distribution of contacts