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] : 3 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ADP_B_12(2RD5) / Model_68(2RD5/B) = [6.7] Download867.5722.35MPQDQHLGVDKAKILIEALPYIQRFSGKTLVVKYGGNAMTDPELESSFARDIVLLKTVGLNPIVVHGGGPQVDSFLKQLGRESDRIDGMRVTDEATMEVVEMVLGGSVNKSIVNLINKHGGRAIGLTGQDGNLLRARKLLMEKQEEDGSIKHIDLGMVGEVTGVKTDVLEMFTQSDFIPVIAPLGVDEKGNTYNINADLVAGKVAEALGAEKLILLTNISGVLDENKNLLTGLTTQEVDRLIETGVIYGGMIPKVGCALDAVKGGVVSAHIVDGRVPHATLLEIFTDHGVGTLISNRTQTTH
Complex: X2W_B_10(4USJ) / Model_41(4USJ/B) = [5.4] Download786.4027.00MPQDQHLGVDKAKILIEALPYIQRFSGKTLVVKYGGNAMTDPELESSFARDIVLLKTVGLNPIVVHGGGPQVDSFLKQLGRESDRIDGMRVTDEATMEVVEMVLGGSVNKSIVNLINKHGGRAIGLTGQDGNLLRARKLLMEKQEEDGSIKHIDLGMVGEVTGVKTDVLEMFTQSDFIPVIAPLGVDEKGNTYNINADLVAGKVAEALGAEKLILLTNISGVLDENKNLLTGLTTQEVDRLIETGVIYGGMIPKVGCALDAVKGGVVSAHIVDGRVPHATLLEIFTDHGVGTLISNRTQTTH
Complex: NLG_A_7(2JJ4) / Model_2(2JJ4/A) = [3.2] Download589.8020.36MPQDQHLGVDKAKILIEALPYIQRFSGKTLVVKYGGNAMTDPELESSFARDIVLLKTVGLNPIVVHGGGPQVDSFLKQLGRESDRIDGMRVTDEATMEVVEMVLGGSVNKSIVNLINKHGGRAIGLTGQDGNLLRARKLLMEKQEEDGSIKHIDLGMVGEVTGVKTDVLEMFTQSDFIPVIAPLGVDEKGNTYNINADLVAGKVAEALGAEKLILLTNISGVLDENKNLLTGLTTQEVDRLIETGVIYGGMIPKVGCALDAVKGGVVSAHIVDGRVPHATLLEIFTDHGVGTLISNRTQTTH
Consensus
[pKd Mean = 5.10]		-747
(s=116)		23
(s=2)		MPQDQHLGVDKAKILIEALPYIQRFSGKTLVVKYGGNAMTDPELESSFARDIVLLKTVGLNPIVVHGGGPQVDSFLKQLGRESDRIDGMRVTDEATMEVVEMVLGGSVNKSIVNLINKHGGRAIGLTGQDGNLLRARKLLMEKQEEDGSIKHIDLGMVGEVTGVKTDVLEMFTQSDFIPVIAPLGVDEKGNTYNINADLVAGKVAEALGAEKLILLTNISGVLDENKNLLTGLTTQEVDRLIETGVIYGGMIPKVGCALDAVKGGVVSAHIVDGRVPHATLLEIFTDHGVGTLISNRTQTTH



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]
LYS33CG1433[C], 9[O], 2[P],
LYS33CE2133[P], 12[O], 6[C],
LYS33NZ2739[C], 15[O], 3[P],
LYS33CD1732[P], 11[O], 4[C],
TYR34CD1131[O],
ASN37ND218310[O], 2[P], 1[N], 5[C],
ASN37CG1634[C], 2[P], 10[O],
ASN37OD11332[P], 8[O], 3[C],
MET39SD735[O], 1[P], 1[C],
MET39CE1133[C], 7[O], 1[P],
MET39CG331[P], 2[O],
VAL65CG1131[O],
HIS66CD2633[C], 3[O],
HIS66ND1331[O], 2[C],
HIS66CG533[C], 2[O],
HIS66NE2131[C],
PRO70CD2738[C], 16[O], 3[P],
PRO70CG1633[P], 13[O],
VAL72CG11234[O], 1[N], 7[C],
VAL72CG21735[O], 2[N], 10[C],
ASP73CG531[C], 4[O],
ASP73OD1634[O], 2[C],
ASP73OD2431[C], 3[O],
LEU76CD1333[O],
ARG85CG1134[C], 7[O],
ARG85CZ20313[O], 3[P], 4[C],
ARG85NE1639[O], 1[P], 6[C],
ARG85CD1333[C], 9[O], 1[P],
MET89CE631[N], 2[O], 3[C],
MET89SD834[C], 2[N], 2[O],
MET89CG1337[C], 2[N], 4[O],
ARG90NE2137[O], 2[N], 12[C],
ARG90CD19311[C], 2[N], 6[O],
ARG90CZ23313[C], 8[O], 2[N],
ARG90CG1832[N], 6[O], 10[C],
THR92CG21332[N], 4[O], 7[C],
THR92OG11538[C], 2[N], 5[O],
THR96CG2231[O], 1[C],
MET97CE232[O],
MET97SD131[C],
VAL100CG12136[O], 2[N], 13[C],
VAL100CG21835[O], 2[N], 11[C],
LEU104CD12338[O], 2[N], 13[C],
LEU104CD223310[C], 1[P], 10[O], 2[N],
LEU104CG20310[C], 8[O], 2[N],
LEU139CD2131[C],
LEU139CG131[C],
LEU139CD1432[C], 1[N], 1[O],
GLN144CD131[C],
GLN144CG131[C],
GLN144OE1131[C],
GLU146OE1131[C],
LEU155CD2231[O], 1[C],
LEU155CG131[C],
LEU155CD1431[O], 3[C],
VAL158CG21438[C], 4[O], 2[N],
VAL158CG11136[C], 2[N], 3[O],
PRO183CG2532[N], 8[O], 1[P], 14[C],
PRO183CD1632[N], 4[O], 10[C],
LEU184CD216312[C], 2[N], 2[O],
LEU184CG832[O], 2[N], 4[C],
LEU184CD1232[C],
ASN194CG2532[N], 9[O], 14[C],
ASN194OD12532[N], 9[O], 14[C],
ASN194ND22532[N], 9[O], 14[C],
ILE195CG21138[C], 2[N], 1[O],
ILE195CG1632[N], 4[C],
ASN196ND237318[O], 3[P], 2[N], 14[C],
ASN196OD12932[N], 12[O], 3[P], 12[C],
ASN196CG31313[O], 2[P], 2[N], 14[C],
ASP198CG1934[C], 3[P], 12[O],
ASP198OD11933[C], 13[O], 3[P],
ASP198OD21933[C], 13[O], 3[P],
LEU199CD1232[C],
VAL200CG2231[O], 1[C],
LEU215CD2232[O],
LEU215CG131[O],
THR217OG12137[C], 2[N], 2[P], 10[O],
THR217CG221310[O], 2[P], 2[N], 7[C],
ASN218ND22036[C], 2[N], 10[O], 2[P],
ASN218CG21310[O], 2[P], 2[N], 7[C],
ASN218OD122310[O], 2[P], 2[N], 8[C],
ILE219CG22337[O], 1[P], 5[N], 10[C],
ILE219CD122310[C], 1[P], 6[O], 5[N],
ILE219CG12235[N], 1[P], 6[O], 10[C],
SER220OG332[N], 1[C],
VAL222CG2834[N], 4[C],
VAL222CG1834[C], 4[N],
LEU223CD2733[N], 4[C],
LEU223CD11538[C], 2[O], 5[N],
LEU223CG1338[C], 5[N],
ASP224OD1131[N],
ASP224CG131[N],
GLU225CD1335[N], 1[O], 7[C],
GLU225OE11035[N], 5[C],
GLU225OE21237[C], 5[N],
GLU225CG1538[C], 2[O], 5[N],
LEU230CD1232[N],
LEU230CG131[N],
LEU241CG131[N],
LEU241CD1331[C], 2[N],
LEU241CD2131[N],
VAL246CG1835[C], 3[N],
VAL246CG2231[N], 1[C],
ILE247CD1633[N], 3[C],
ILE247CG11035[C], 5[N],
ILE247CG21231[O], 5[N], 6[C],
TYR248CD21639[C], 5[N], 2[O],
TYR248CG1639[C], 2[O], 5[N],
TYR248CE118310[C], 3[O], 5[N],
TYR248CE21739[C], 5[N], 3[O],
TYR248CD11739[C], 5[N], 3[O],
TYR248CZ1833[O], 5[N], 10[C],
MET251CE2635[N], 2[P], 9[O], 10[C],
MET251CG2034[O], 1[P], 5[N], 10[C],
MET251SD2231[P], 6[O], 5[N], 10[C],
ILE252CG1432[N], 2[C],
ILE252CD1231[C], 1[N],
PRO253CG431[P], 3[O],
PRO253CD631[C], 1[P], 4[O],
LYS254CE2232[N], 3[P], 10[O], 7[C],
LYS254CG1132[P], 7[O], 2[C],
LYS254CD2032[N], 2[P], 10[O], 6[C],
LYS254NZ1933[P], 13[O], 3[C],
VAL255CG2633[N], 3[C],
ILE271CG2632[O], 2[N], 2[C],
ARG275CZ131[O],
THR292OG1231[C], 1[N],
Total = 128



Download csv file of statistical distribution of contacts