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 :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: 13P_S_3(1E48) / Model_17(1E48/P) = [4.0] Download603.162.50MRRTRMSDVKQELIKYGKKLVETDLTKGTGGNLSVFDREKQLMAITPSGIDFFEIKESDIVVMDINGNVVEGERLPSSEWYMHLIQYQTRDDIDAIIHAHTTYATVLACLREPLPASHYMIAVAGKDVRVAEYATYGTKELAVNAAKAMEGRRAVLLANHGILAGAQNLLNAFNIVEEVEYCAKIYCLAKNFGEPVVLPDEEMELMAEKFKTYGQRK
Complex: PGH_A_5(4FUA) / Model_6(4FUA/A) = [3.8] Download412.590.53MRRTRMSDVKQELIKYGKKLVETDLTKGTGGNLSVFDREKQLMAITPSGIDFFEIKESDIVVMDINGNVVEGERLPSSEWYMHLIQYQTRDDIDAIIHAHTTYATVLACLREPLPASHYMIAVAGKDVRVAEYATYGTKELAVNAAKAMEGRRAVLLANHGILAGAQNLLNAFNIVEEVEYCAKIYCLAKNFGEPVVLPDEEMELMAEKFKTYGQRK
Consensus
[pKd Mean = 3.90]		-507
(s=95)		1
(s=1)		MRRTRMSDVKQELIKYGKKLVETDLTKGTGGNLSVFDREKQLMAITPSGIDFFEIKESDIVVMDINGNVVEGERLPSSEWYMHLIQYQTRDDIDAIIHAHTTYATVLACLREPLPASHYMIAVAGKDVRVAEYATYGTKELAVNAAKAMEGRRAVLLANHGILAGAQNLLNAFNIVEEVEYCAKIYCLAKNFGEPVVLPDEEMELMAEKFKTYGQRK



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]
THR26OG1121[O],
THR29OG11026[O], 2[C], 2[P],
THR29CG2321[O], 1[C], 1[P],
ASN32ND22021[N], 12[O], 5[C], 2[P],
ASN32OD12021[N], 12[O], 5[C], 2[P],
ASN32CG2021[N], 2[P], 5[C], 12[O],
ILE45CG2121[O],
ILE45CG1222[O],
ILE45CD1423[O], 1[P],
THR46OG11122[P], 1[C], 8[O],
THR46CG2222[O],
PRO47CG323[O],
PRO47CD323[O],
SER48OG1328[O], 2[C], 2[P], 1[N],
ILE50CG1121[O],
ASP51OD1121[O],
PHE52CZ725[O], 1[C], 1[P],
PHE52CD1121[O],
PHE52CE1725[O], 1[C], 1[P],
PHE52CE2222[O],
LEU75CD1121[O],
SER77OG2022[P], 5[C], 12[O], 1[N],
SER78OG2021[N], 2[P], 5[C], 12[O],
GLU79CG20212[O], 5[C], 2[P], 1[N],
GLU79OE219211[O], 5[C], 2[P], 1[N],
GLU79CD2021[N], 12[O], 5[C], 2[P],
GLU79OE119211[O], 5[C], 2[P], 1[N],
TRP80CD1121[O],
MET82SD421[C], 3[O],
MET82CG121[O],
MET82CE422[C], 2[O],
HIS83CE1222[O],
HIS83CD2421[C], 3[O],
HIS83NE2825[O], 2[C], 1[N],
HIS98NE21628[O], 5[C], 2[P], 1[N],
HIS98CD218210[O], 5[C], 2[P], 1[N],
HIS98CE11221[N], 5[C], 6[O],
HIS98CG1428[O], 5[C], 1[N],
HIS98ND1921[N], 4[O], 4[C],
HIS100ND11225[C], 6[O], 1[N],
HIS100CE11521[N], 2[P], 5[C], 7[O],
HIS100NE21729[O], 5[C], 2[P], 1[N],
HIS100CG1225[C], 6[O], 1[N],
HIS100CD21221[N], 6[O], 5[C],
TYR136CG1421[P], 5[C], 7[O], 1[N],
TYR136CD11327[O], 4[C], 1[P], 1[N],
TYR136CE11321[N], 7[O], 4[C], 1[P],
TYR136CD21521[N], 1[P], 5[C], 8[O],
TYR136CE21621[N], 1[P], 5[C], 9[O],
TYR136CZ1428[O], 4[C], 1[P], 1[N],
LEU141CD1221[O], 1[N],
LEU141CG121[O],
LEU157CG121[O],
LEU157CD2121[O],
LEU157CD1321[N], 2[O],
HIS160CG823[C], 4[O], 1[N],
HIS160CE11221[N], 6[O], 5[C],
HIS160ND11021[N], 5[C], 4[O],
HIS160CD21024[O], 5[C], 1[N],
HIS160NE21221[N], 5[C], 6[O],
LEU163CD2121[O],
Total = 61



Download csv file of statistical distribution of contacts