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: TDT_E_5(1U7T) / Model_6(1U7T/A) = [14.3] Download2116.7234.04MKIQGKHFVITGGGSGLGAATAEYLVKQGASVTLVDMNVEAGEQQAKHLGPKAGFVKLDVTDEATAEQFFKDVLVKHGHLHGLVNCAGIGPSAKVVGREGVHDLGLFAKTLNINVTGTFNMLRFAADAMSKNTVEEGEEDRGIIVNTASVAAFDGQIGQAAYSASKGAIVAMTLPIARELARHAIRIMTIAPGIMETPMLKGMPQNVQDALGQMVPYPSRLGKPEEFARLVAHIAENSYLNGEVIRLDGAIRMAAK
Complex: NAD_D_8(1E6W) / Model_40(1E6W/D) = [11.6] Download1317.9028.38MKIQGKHFVITGGGSGLGAATAEYLVKQGASVTLVDMNVEAGEQQAKHLGPKAGFVKLDVTDEATAEQFFKDVLVKHGHLHGLVNCAGIGPSAKVVGREGVHDLGLFAKTLNINVTGTFNMLRFAADAMSKNTVEEGEEDRGIIVNTASVAAFDGQIGQAAYSASKGAIVAMTLPIARELARHAIRIMTIAPGIMETPMLKGMPQNVQDALGQMVPYPSRLGKPEEFARLVAHIAENSYLNGEVIRLDGAIRMAAK
Consensus
[pKd Mean = 12.95]		-1717
(s=399)		31
(s=2)		MKIQGKHFVITGGGSGLGAATAEYLVKQGASVTLVDMNVEAGEQQAKHLGPKAGFVKLDVTDEATAEQFFKDVLVKHGHLHGLVNCAGIGPSAKVVGREGVHDLGLFAKTLNINVTGTFNMLRFAADAMSKNTVEEGEEDRGIIVNTASVAAFDGQIGQAAYSASKGAIVAMTLPIARELARHAIRIMTIAPGIMETPMLKGMPQNVQDALGQMVPYPSRLGKPEEFARLVAHIAENSYLNGEVIRLDGAIRMAAK



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]
THR11C722[N], 3[C], 2[O],
THR11CB422[C], 2[N],
THR11O322[O], 1[C],
GLY12C1726[O], 10[C], 1[N],
GLY12N19211[C], 4[N], 4[O],
GLY12O20211[C], 1[P], 8[O],
GLY12CA26214[C], 4[N], 8[O],
GLY13CA222[O],
GLY13N925[C], 4[O],
GLY13C222[O],
GLY14CA422[O], 2[C],
GLY14O222[O],
GLY14C422[O], 2[C],
GLY14N624[C], 2[O],
SER15O2224[P], 8[C], 10[O],
SER15N1326[O], 6[C], 1[P],
SER15CB26216[O], 2[P], 8[C],
SER15CA1628[O], 2[P], 6[C],
SER15C21211[O], 6[C], 4[P],
SER15OG2224[P], 6[C], 12[O],
GLY16N1521[C], 4[P], 10[O],
GLY16O323[O],
GLY16CA18212[O], 4[P], 2[C],
GLY16C16210[O], 2[C], 4[P],
LEU17CB1428[O], 4[C], 2[P],
LEU17CG28210[O], 12[C], 4[N], 2[P],
LEU17O121[O],
LEU17CD21727[O], 2[N], 2[P], 6[C],
LEU17CA1026[O], 2[P], 2[C],
LEU17CD137222[C], 4[N], 2[P], 9[O],
LEU17C422[O], 2[C],
LEU17N1822[C], 4[P], 12[O],
GLY18CA222[O],
GLY18N824[O], 2[C], 2[P],
VAL35C422[N], 2[C],
VAL35O822[N], 6[C],
VAL35CG1322[C], 1[N],
ASP36C1322[O], 6[C], 5[N],
ASP36N522[C], 3[N],
ASP36OD13028[N], 16[C], 6[O],
ASP36CG2526[O], 4[N], 15[C],
ASP36CB2126[O], 11[C], 4[N],
ASP36OD22728[O], 15[C], 4[N],
ASP36CA1624[O], 6[N], 6[C],
ASP36O522[C], 3[N],
MET37CB20211[C], 7[N], 2[O],
MET37CE2228[N], 11[C], 3[O],
MET37O222[O],
MET37C121[O],
MET37SD2622[O], 10[N], 14[C],
MET37N21212[C], 6[N], 3[O],
MET37CA1326[C], 5[N], 2[O],
MET37CG26214[C], 10[N], 2[O],
GLU40CB925[C], 4[O],
GLU40CA323[O],
GLU40OE21528[C], 2[N], 5[O],
GLU40CD1629[C], 2[N], 5[O],
GLU40OE11521[N], 9[C], 5[O],
GLU40N121[O],
GLU40CG1728[C], 4[N], 5[O],
LEU58CD2422[N], 2[C],
LEU58O1428[C], 6[N],
LEU58C824[C], 4[N],
LEU58CB121[C],
LEU58N121[C],
LEU58CA322[C], 1[N],
ASP59CB925[C], 4[N],
ASP59C1226[N], 6[C],
ASP59CA1426[N], 8[C],
ASP59OD21427[C], 7[N],
ASP59O824[N], 4[C],
ASP59OD1924[N], 5[C],
ASP59N924[C], 5[N],
ASP59CG1026[C], 4[N],
VAL60N1426[N], 8[C],
VAL60CB1428[C], 6[N],
VAL60CG21628[N], 8[C],
VAL60CG11426[N], 8[C],
VAL60C724[N], 3[C],
VAL60CA1025[N], 5[C],
THR61CG2523[N], 2[C],
THR61N723[C], 4[N],
THR61CA222[N],
THR61OG1321[C], 2[N],
THR61CB222[N],
ASN85C321[C], 2[O],
ASN85O522[O], 3[C],
CYS86CA1326[C], 7[O],
CYS86N725[C], 2[O],
CYS86SG622[O], 4[C],
CYS86O35216[O], 16[C], 1[N], 2[P],
CYS86C2329[O], 14[C],
CYS86CB1527[C], 8[O],
ALA87C3425[O], 6[N], 23[C],
ALA87CB2922[O], 10[N], 17[C],
ALA87CA3824[O], 26[C], 8[N],
ALA87O2326[O], 4[N], 13[C],
ALA87N2224[N], 14[C], 4[O],
GLY88O45224[C], 3[P], 4[N], 14[O],
GLY88CA3324[N], 21[C], 8[O],
GLY88N4126[N], 25[C], 10[O],
GLY88C31219[C], 4[N], 8[O],
ILE89CG1222[N],
ILE89CG2925[C], 4[N],
ILE89O521[N], 2[C], 2[O],
ILE89N1326[C], 3[N], 4[O],
ILE89CA622[O], 2[C], 2[N],
ILE89C421[C], 1[N], 2[O],
ILE89CB422[C], 2[N],
GLY90O626[C],
GLY90CA1028[C], 2[N],
GLY90C827[C], 1[N],
GLY90N621[O], 1[N], 4[C],
PRO91C1129[C], 1[N], 1[O],
PRO91CA525[C],
PRO91N921[O], 1[N], 7[C],
PRO91O1221[O], 9[C], 2[N],
PRO91CB222[C],
PRO91CD222[C],
SER92CB1321[N], 11[C], 1[O],
SER92C323[C],
SER92N1021[O], 1[N], 8[C],
SER92CA1028[C], 1[N], 1[O],
SER92O121[C],
SER92OG1221[N], 10[C], 1[O],
ILE113CD11025[N], 5[C],
ILE113O321[C], 2[N],
ILE113CG21628[N], 8[C],
ILE113CA523[N], 2[C],
ILE113C121[N],
ILE113CG1925[C], 4[N],
ILE113CB1026[C], 4[N],
ASN114CG424[O],
ASN114ND2424[O],
ASN114OD1622[C], 4[O],
THR147CA824[C], 4[O],
THR147OG11224[O], 8[C],
THR147CB19212[C], 2[N], 5[O],
THR147N222[O],
THR147CG22426[O], 2[N], 16[C],
THR147O1426[O], 8[C],
THR147C924[O], 5[C],
ALA148C1022[O], 2[N], 6[C],
ALA148O24216[C], 2[N], 6[O],
ALA148CA222[C],
ALA148N322[C], 1[O],
SER149C424[C],
SER149N424[C],
SER149OG15210[C], 5[N],
SER149CA822[N], 6[C],
SER149CB1522[O], 9[C], 4[N],
VAL150N424[C],
GLN156CD625[C], 1[N],
GLN156CB621[O], 1[N], 4[C],
GLN156OE11021[O], 1[S], 1[N], 7[C],
GLN156C222[C],
GLN156CA323[C],
GLN156O222[C],
GLN156N121[C],
GLN156NE2323[C],
GLN156CG424[C],
ILE157N323[C],
ILE157CA121[C],
ILE157O521[O], 1[N], 3[C],
ILE157C323[C],
GLY158N222[C],
GLY158C421[O], 1[N], 2[C],
GLY158CA222[C],
GLY158O521[O], 3[C], 1[N],
GLN159OE1621[N], 4[C], 1[O],
GLN159CA421[O], 3[C],
GLN159CG1021[O], 2[N], 7[C],
GLN159CB521[O], 1[N], 3[C],
GLN159NE22021[O], 1[S], 13[C], 5[N],
GLN159CD1321[O], 9[C], 3[N],
GLN159N321[O], 2[C],
TYR162CZ29221[C], 6[N], 2[O],
TYR162CE22223[O], 6[N], 13[C],
TYR162CE12124[O], 6[N], 11[C],
TYR162CD1622[O], 2[N], 2[C],
TYR162CG823[O], 2[C], 3[N],
TYR162CD21123[O], 4[N], 4[C],
TYR162CB321[O], 1[N], 1[C],
LYS166CG322[O], 1[C],
LYS166CE1826[O], 10[C], 2[N],
LYS166NZ1826[O], 10[C], 2[N],
LYS166CD824[O], 4[C],
ALA191C424[C],
PRO192CD16212[C], 2[N], 2[O],
PRO192CG17213[C], 2[N], 2[O],
PRO192CA1028[C], 2[N],
PRO192N822[N], 6[C],
PRO192O1424[N], 10[C],
PRO192C1322[O], 8[C], 3[N],
PRO192CB2124[O], 14[C], 3[N],
GLY193O23216[C], 4[N], 2[O], 1[S],
GLY193CA722[O], 1[N], 4[C],
GLY193N826[C], 2[O],
GLY193C1322[O], 1[N], 10[C],
ILE194N1222[O], 9[C], 1[N],
ILE194CG1421[S], 2[O], 1[C],
ILE194CG2623[C], 2[O], 1[S],
ILE194CD1121[S],
ILE194O422[O], 2[C],
ILE194CA1623[N], 10[C], 1[S], 2[O],
ILE194CB721[S], 2[O], 4[C],
ILE194C1222[O], 7[C], 3[N],
MET195CA1022[N], 6[C], 2[O],
MET195N1522[O], 3[N], 10[C],
MET195CG1222[O], 2[N], 8[C],
MET195O1024[O], 2[N], 4[C],
MET195CB1424[O], 2[N], 8[C],
MET195CE121[C],
MET195C822[N], 4[C], 2[O],
MET195SD722[O], 4[C], 1[N],
GLU196C222[N],
GLU196N622[O], 2[C], 2[N],
GLU196CA222[N],
THR197CA1322[N], 3[P], 8[O],
THR197CG22522[N], 4[P], 7[C], 12[O],
THR197CB2322[C], 2[N], 4[P], 15[O],
THR197C1226[O], 4[P], 2[N],
THR197O624[O], 2[N],
THR197N822[N], 2[C], 4[O],
THR197OG128216[O], 4[P], 2[N], 6[C],
PRO198CD1624[P], 12[O],
PRO198CB822[P], 6[O],
PRO198O725[O], 2[P],
PRO198CA822[P], 6[O],
PRO198CG822[P], 6[O],
PRO198N14210[O], 4[P],
PRO198C1028[O], 2[P],
MET199C1221[P], 2[N], 3[C], 6[O],
MET199CE47221[O], 18[C], 4[P], 4[N],
MET199CA17210[O], 4[P], 2[N], 1[C],
MET199N1824[P], 2[N], 12[O],
MET199CB31216[O], 8[C], 4[P], 3[N],
MET199CG39212[O], 8[N], 4[P], 15[C],
MET199O521[O], 4[C],
MET199SD2622[N], 4[P], 8[C], 12[O],
LEU200CB421[S], 1[O], 1[C], 1[N],
LEU200CD221212[C], 6[N], 1[S], 2[O],
LEU200N621[O], 3[C], 2[N],
LEU200CA321[N], 2[C],
LEU200CG1126[C], 2[N], 1[S], 2[O],
LEU200CD1922[O], 1[S], 2[N], 4[C],
LEU200C222[C],
LEU200O222[C],
GLY202C222[C],
GLY202N121[C],
GLY202CA222[C],
MET203CG1321[S], 2[N], 10[C],
MET203SD1221[N], 11[C],
MET203CB424[C],
MET203N323[C],
MET203CA121[C],
MET203CE12211[C], 1[N],
VAL207CG2121[C],
VAL207CB121[C],
VAL207CG1424[C],
LEU211CG421[S], 3[C],
LEU211CB121[S],
LEU211CD2421[S], 3[C],
LEU211CD1625[C], 1[S],
PHE227CZ121[O],
Total = 265



Download csv file of statistical distribution of contacts