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: 13P_A_8(3Q94) / Model_1(3Q94/A) = [4.3] Download226.47-8.21MFGKIGSLVKNCLNKFSFTKLRRNFIMPVVSGAEFLKAARKGGYAVGGFNTNNLEWTQAILEAAEAKQAPVLIQTSMGAAKYMGGYKICKDLITDLVEAMNITVPVAIHLDHGDYEAALECIELGYTSVMFDGSHLPFEENLKLAKDVVEKAHAKGISVECEVGSIGGEEDGIIGNGELADIEECKQMVATGIDYLACGIGNIHGQYPENWKGLAFDHLQAIADAVGPDMPLVLHGGSGIPQDQIEKAISMGISKVNVNTEFQLSFAAATRKYIERW
Complex: PGH_B_12(1GVF) / Model_30(1GVF/B) = [4.0] Download187.76-8.21MFGKIGSLVKNCLNKFSFTKLRRNFIMPVVSGAEFLKAARKGGYAVGGFNTNNLEWTQAILEAAEAKQAPVLIQTSMGAAKYMGGYKICKDLITDLVEAMNITVPVAIHLDHGDYEAALECIELGYTSVMFDGSHLPFEENLKLAKDVVEKAHAKGISVECEVGSIGGEEDGIIGNGELADIEECKQMVATGIDYLACGIGNIHGQYPENWKGLAFDHLQAIADAVGPDMPLVLHGGSGIPQDQIEKAISMGISKVNVNTEFQLSFAAATRKYIERW
Consensus
[pKd Mean = 4.15]		-207
(s=19)		-8
(s=0)		MFGKIGSLVKNCLNKFSFTKLRRNFIMPVVSGAEFLKAARKGGYAVGGFNTNNLEWTQAILEAAEAKQAPVLIQTSMGAAKYMGGYKICKDLITDLVEAMNITVPVAIHLDHGDYEAALECIELGYTSVMFDGSHLPFEENLKLAKDVVEKAHAKGISVECEVGSIGGEEDGIIGNGELADIEECKQMVATGIDYLACGIGNIHGQYPENWKGLAFDHLQAIADAVGPDMPLVLHGGSGIPQDQIEKAISMGISKVNVNTEFQLSFAAATRKYIERW



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]
PHE49CD1121[O],
ASN50ND21629[O], 1[N], 1[P], 5[C],
ASN50OD11925[C], 2[P], 11[O], 1[N],
ASN50CG18210[O], 1[N], 5[C], 2[P],
GLN74CG823[O], 1[N], 4[C],
GLN74CD1024[O], 1[N], 5[C],
GLN74OE11121[N], 5[O], 5[C],
GLN74NE2723[C], 3[O], 1[N],
SER76OG221[O], 1[C],
HIS109NE2222[O],
HIS109CD2321[N], 2[O],
ASP111OD11125[C], 5[O], 1[N],
ASP111CG1225[C], 1[N], 6[O],
ASP111OD21421[P], 5[C], 7[O], 1[N],
HIS112CD21225[C], 1[N], 6[O],
HIS112ND1823[C], 1[N], 4[O],
HIS112CE11024[C], 5[O], 1[N],
HIS112CG824[O], 1[N], 3[C],
HIS112NE21225[C], 6[O], 1[N],
MET130CG222[O],
MET130SD523[O], 1[N], 1[C],
MET130CE323[O],
ASP132OD2121[O],
GLU160OE1222[O],
GLU160CD222[O],
GLU160OE2621[C], 1[N], 4[O],
GLU162OE1323[O],
ILE166CD1822[C], 1[N], 5[O],
ILE166CG1522[C], 3[O],
ILE166CG21121[P], 4[C], 6[O],
GLU169OE2222[O],
ASN202OD1721[P], 2[C], 4[O],
ASN202CG722[C], 5[O],
ASN202ND2321[C], 2[O],
ILE203CG2521[P], 4[O],
ILE203CG1222[O],
HIS204CD22025[C], 2[P], 12[O], 1[N],
HIS204CE11921[N], 11[O], 2[P], 5[C],
HIS204ND11925[C], 2[P], 11[O], 1[N],
HIS204NE22025[C], 2[P], 1[N], 12[O],
HIS204CG2022[P], 5[C], 1[N], 12[O],
GLN206NE2421[P], 3[O],
GLN206OE1121[O],
GLN206CD421[P], 3[O],
GLN206CG222[O],
TYR207CD2421[P], 3[O],
TYR207CE2822[P], 6[O],
TYR207CZ725[O], 2[P],
TYR207CD1222[O],
TYR207CE1222[O],
TYR207CG222[O],
VAL233CG1723[C], 4[O],
LEU234CG222[O],
HIS235CG1326[O], 1[N], 1[P], 5[C],
HIS235CE11225[C], 1[N], 6[O],
HIS235CD21221[N], 6[O], 5[C],
HIS235ND11325[C], 1[P], 1[N], 6[O],
HIS235NE21125[C], 5[O], 1[N],
SER238OG1522[P], 3[C], 9[O], 1[N],
ILE240CD1822[P], 6[O],
ILE240CG1624[O], 2[P],
LYS255CE322[O], 1[C],
LYS255NZ821[N], 4[O], 3[C],
VAL256CG1724[O], 3[C],
ASN257OD11226[O], 1[N], 5[C],
ASN257CG1625[C], 2[P], 8[O], 1[N],
ASN257ND21621[N], 8[O], 5[C], 2[P],
VAL258CG11528[O], 1[N], 2[P], 4[C],
VAL258CG217210[O], 1[N], 4[C], 2[P],
ASN259CG2022[P], 5[C], 12[O], 1[N],
ASN259OD11725[C], 2[P], 9[O], 1[N],
ASN259ND220212[O], 1[N], 5[C], 2[P],
THR260CG21228[O], 2[P], 2[C],
THR260OG11825[C], 2[P], 10[O], 1[N],
GLU261OE1222[O],
GLU261OE2322[O], 1[P],
GLU261CD421[P], 3[O],
GLU261CG524[O], 1[P],
PHE262CD1121[O],
PHE262CE1121[O],
GLN263CG121[O],
GLN263NE2523[O], 1[C], 1[P],
GLN263OE1222[O],
GLN263CD321[P], 2[O],
Total = 84



Download csv file of statistical distribution of contacts