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] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: NAI_A_5(1DLJ) / Model_3(1DLJ/A) = [11.4] Download1461.9019.55MKIAVAGTGYVGLSIAVLLSQQHQVMAVDIIPEKVELINQRKSPIQDDYIEKYLAKKDLNLVATLDAKEAYQDADFVVIAAPTNYDPKKNFFDTSAVESVIETALKYNPDAIMVIKSTVPVGYTESARKKFQTENILFSPEFLRESKALYDNLYPSRIILGTDKNNERLVSAAETFARLLQEGALKENIDTLYMGFTEAEAVKLFANTYLALRVSYFNELDTYSEMKGLDTQAIIDGVGLDPRIGSHYNNPSFGYGGYCLPKDTKQLLANYEDIPEELIGAIVRSNSTRKDFIADQVLKMVDYYDYSAHNIFDERVEKDIIIGIYRLTMKSNSDNFRQSSIQGIMKRIKAKGVRVVIYEPTLESGSTFFGSSVINDLEEFKRLSNAIVANRYDNSLEDVKEKVYTRDIFERD
Complex: NAD_A_5(1DLI) / Model_2(1DLI/A) = [11.3] Download1189.4121.17MKIAVAGTGYVGLSIAVLLSQQHQVMAVDIIPEKVELINQRKSPIQDDYIEKYLAKKDLNLVATLDAKEAYQDADFVVIAAPTNYDPKKNFFDTSAVESVIETALKYNPDAIMVIKSTVPVGYTESARKKFQTENILFSPEFLRESKALYDNLYPSRIILGTDKNNERLVSAAETFARLLQEGALKENIDTLYMGFTEAEAVKLFANTYLALRVSYFNELDTYSEMKGLDTQAIIDGVGLDPRIGSHYNNPSFGYGGYCLPKDTKQLLANYEDIPEELIGAIVRSNSTRKDFIADQVLKMVDYYDYSAHNIFDERVEKDIIIGIYRLTMKSNSDNFRQSSIQGIMKRIKAKGVRVVIYEPTLESGSTFFGSSVINDLEEFKRLSNAIVANRYDNSLEDVKEKVYTRDIFERD
Consensus
[pKd Mean = 11.35]		-1325
(s=136)		20
(s=0)		MKIAVAGTGYVGLSIAVLLSQQHQVMAVDIIPEKVELINQRKSPIQDDYIEKYLAKKDLNLVATLDAKEAYQDADFVVIAAPTNYDPKKNFFDTSAVESVIETALKYNPDAIMVIKSTVPVGYTESARKKFQTENILFSPEFLRESKALYDNLYPSRIILGTDKNNERLVSAAETFARLLQEGALKENIDTLYMGFTEAEAVKLFANTYLALRVSYFNELDTYSEMKGLDTQAIIDGVGLDPRIGSHYNNPSFGYGGYCLPKDTKQLLANYEDIPEELIGAIVRSNSTRKDFIADQVLKMVDYYDYSAHNIFDERVEKDIIIGIYRLTMKSNSDNFRQSSIQGIMKRIKAKGVRVVIYEPTLESGSTFFGSSVINDLEEFKRLSNAIVANRYDNSLEDVKEKVYTRDIFERD



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]
THR8OG13424[N], 2[P], 17[C], 11[O],
THR8CG22628[O], 4[N], 14[C],
TYR10CG3424[P], 10[C], 4[N], 16[O],
TYR10CE23024[P], 8[C], 2[N], 16[O],
TYR10CD237216[O], 4[N], 13[C], 4[P],
TYR10CE118210[O], 2[N], 4[P], 2[C],
TYR10CZ2222[N], 2[C], 4[P], 14[O],
TYR10CD12624[P], 6[C], 2[N], 14[O],
VAL11CG252220[O], 4[N], 4[P], 24[C],
VAL11CG144216[O], 22[C], 2[P], 4[N],
SER14OG121[O],
ILE15CD1221[O], 1[C],
VAL28CG2624[N], 2[C],
VAL28CG11728[N], 9[C],
ASP29OD242220[C], 2[P], 8[N], 12[O],
ASP29OD138220[C], 10[N], 8[O],
ASP29CG37220[C], 9[N], 8[O],
ILE30CD135210[N], 19[C], 6[O],
ILE30CG23226[O], 10[N], 16[C],
ILE30CG136220[C], 10[N], 6[O],
ILE31CG21024[O], 6[C],
ILE31CD13221[P], 15[C], 6[N], 10[O],
ILE31CG12826[N], 16[C], 6[O],
LYS34CD26212[O], 2[P], 10[C], 2[N],
LYS34CE26212[O], 2[N], 10[C], 2[P],
LYS34NZ3322[N], 10[C], 4[P], 17[O],
LYS34CG1528[C], 7[O],
PRO44CG222[O],
ILE45CG21222[P], 10[O],
ILE45CD1524[O], 1[P],
ILE45CG1222[O],
TYR71CE1624[N], 2[C],
TYR71CE21026[N], 4[C],
TYR71CD2422[N], 2[C],
TYR71CZ1327[C], 6[N],
ILE79CG21226[C], 6[N],
PRO82CD65210[N], 4[P], 28[C], 23[O],
PRO82CG6529[N], 28[C], 4[P], 24[O],
THR83OG12722[P], 14[C], 2[N], 9[O],
THR83CG21928[O], 1[N], 10[C],
ASN84OD121210[O], 2[P], 9[C],
ASN84ND2222[O],
ASN84CG624[O], 2[C],
PHE92CD2723[C], 4[O],
PHE92CD1424[O],
PHE92CE2924[O], 5[C],
PHE92CZ924[O], 5[C],
PHE92CE1624[O], 2[C],
PHE92CG424[O],
SER95OG222[N],
VAL97CG2822[O], 6[C],
SER99OG1528[N], 7[C],
VAL100CG11426[N], 8[C],
VAL100CG224210[N], 12[C], 2[O],
THR103CG2121[N],
THR103OG1622[C], 4[N],
ILE115CG2622[C], 4[O],
LYS116CD722[O], 1[N], 4[C],
LYS116CG422[C], 2[O],
SER117OG3422[P], 16[C], 2[N], 14[O],
THR118OG13423[N], 22[C], 9[O],
THR118CG222214[C], 2[N], 6[O],
VAL119CG1422[O], 2[C],
PHE138CE1724[C], 3[O],
PHE138CZ222[C],
GLU141OE11522[O], 2[N], 11[C],
GLU141CD20214[C], 2[N], 4[O],
GLU141CG3329[O], 4[N], 20[C],
GLU141OE216212[C], 2[N], 2[O],
PHE142CE1222[C],
PHE142CG626[C],
PHE142CD2222[C],
PHE142CD1626[C],
LEU143CD130210[O], 4[N], 14[C], 2[P],
LEU143CG2929[O], 14[C], 2[P], 4[N],
LEU143CD22922[P], 14[C], 4[N], 9[O],
ARG144CG624[C], 2[O],
GLU145OE11722[P], 7[C], 2[N], 6[O],
GLU145OE24024[N], 4[P], 16[C], 16[O],
GLU145CD2723[N], 4[P], 8[C], 12[O],
GLU145CG2724[N], 10[C], 2[P], 11[O],
ASP151OD2222[O],
ASN152ND2222[C],
LYS203NZ2426[O], 16[C], 2[N],
LYS203CG1322[N], 9[C], 2[O],
LYS203CD1922[N], 13[C], 4[O],
LYS203CE2125[O], 2[N], 14[C],
LEU204CD2121[O],
ASN207OD1921[O], 8[C],
ASN207CG1222[N], 8[C], 2[O],
ASN207ND222216[C], 2[N], 4[O],
TYR258CE255225[C], 4[P], 4[N], 22[O],
TYR258CZ4624[N], 18[C], 4[P], 20[O],
TYR258CE137216[O], 4[N], 13[C], 4[P],
TYR258CD25424[P], 24[C], 4[N], 22[O],
TYR258CG4724[N], 4[P], 18[C], 21[O],
TYR258CD138215[O], 4[P], 15[C], 4[N],
CYS259SG4424[N], 22[C], 2[P], 16[O],
LEU260CD1121[O],
LYS262CG1024[O], 6[C],
LYS262NZ3329[O], 3[N], 20[C], 1[P],
LYS262CE39212[O], 4[N], 2[P], 21[C],
LYS262CD1822[N], 10[C], 6[O],
ASP263OD226217[C], 2[N], 7[O],
ASP263OD116210[C], 2[N], 4[O],
ASP263CG1824[O], 12[C], 2[N],
MET329SD121[O],
MET329CE622[O], 2[N], 2[C],
LYS330NZ321[C], 2[O],
LYS330CE222[O],
ASN335CG622[N], 4[O],
ASN335ND21026[O], 2[N], 2[C],
ASN335OD1222[N],
ARG337CD18212[O], 4[P], 2[N],
ARG337CG826[O], 2[P],
ARG337CZ4124[P], 16[C], 3[N], 18[O],
ARG337NE27216[O], 2[N], 4[P], 5[C],
Total = 117



Download csv file of statistical distribution of contacts