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] : 1 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ADP_A_6(4NAT) / Model_125(4NAT/A) = [4.2] Download1201.09-2.39MSDKIGLFTGSFDPMTNGHLDIIERASRLFDKLYVGIFFNPHKQGFLPIENRKRGLEKALGHLENVEVVASHDELVVDVAKRLGATCLVRGLRNASDLQYEASFDYYNHQLSSDIETIYLHSRPEHLYISSSGVRELLKFGQDIACYVPESILEEIRNEKKD
Consensus
[pKd Mean = 4.20]
-1201
(s=0)
-2
(s=0)
MSDKIGLFTGSFDPMTNGHLDIIERASRLFDKLYVGIFFNPHKQGFLPIENRKRGLEKALGHLENVEVVASHDELVVDVAKRLGATCLVRGLRNASDLQYEASFDYYNHQLSSDIETIYLHSRPEHLYISSSGVRELLKFGQDIACYVPESILEEIRNEKKD



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]
PHE8CZ612[P], 4[O],
PHE8CG212[O],
PHE8CD1212[O],
PHE8CE2612[P], 4[O],
PHE8CD2413[O], 1[P],
PHE8CE1212[O],
THR9OG1715[O], 2[P],
THR9CG2312[O], 1[P],
SER11OG1911[N], 2[P], 6[C], 10[O],
PHE12CZ912[P], 7[O],
PHE12CD2912[P], 7[O],
PHE12CE2917[O], 2[P],
PHE12CG816[O], 2[P],
PHE12CD1816[O], 2[P],
PHE12CE1816[O], 2[P],
ASP13CG111[O],
PRO14CD111[O],
MET15CG111[O],
THR16OG1212[O],
THR16CG2313[O],
HIS19CG916[O], 1[C], 2[P],
HIS19ND11312[P], 3[C], 8[O],
HIS19CD2811[P], 7[O],
HIS19NE21217[O], 3[C], 2[P],
HIS19CE11513[C], 2[P], 10[O],
ILE37CG2111[O],
ARG52CD111[O],
LEU56CD1111[O],
LEU56CD2111[O],
ARG90CD711[P], 1[C], 5[O],
ARG90CZ1612[N], 4[C], 2[P], 8[O],
ARG90CG312[O], 1[P],
ARG90NE1012[P], 2[C], 6[O],
ARG93CZ1517[C], 1[P], 6[O], 1[N],
ARG93CD412[O], 2[C],
ARG93NE1111[N], 5[O], 5[C],
SER96OG713[N], 4[C],
ASP97OD2915[C], 2[O], 2[N],
ASP97OD11915[N], 10[C], 4[O],
ASP97CG1513[O], 9[C], 3[N],
GLN99OE1111[N],
TYR100CD11712[O], 10[C], 5[N],
TYR100CG1815[N], 3[O], 10[C],
TYR100CD22215[N], 6[O], 10[C], 1[P],
TYR100CE22315[N], 10[C], 7[O], 1[P],
TYR100CZ2211[P], 10[C], 6[O], 5[N],
TYR100CE119110[C], 3[O], 1[P], 5[N],
GLU101CD1114[C], 1[P], 4[O], 2[N],
GLU101CG612[O], 2[C], 2[N],
GLU101OE2611[C], 4[O], 1[P],
GLU101OE12013[N], 6[O], 10[C], 1[P],
PHE104CD1111[O],
PHE104CZ111[O],
PHE104CE1111[O],
PHE104CG111[O],
SER130OG512[C], 3[O],
SER131OG1217[O], 4[C], 1[P],
SER132OG312[O], 1[C],
Total = 58



Download csv file of statistical distribution of contacts