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] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ANP_J_5(3C41) / Model_14(3C41/J) = [6.6] Download1245.9315.24MKKILTMKKVTKTFGSGHTKVSALKAIDFYVKEGEFVSIIGPSGSGKSTFLTISGGLQTPTSGEIVINGHSLTELPEKKRADLRFKEIGFILQSSNLIPFLTVKEQFELVDQVTSKKEDSTKIDSLLQSLDIQSLKNSYPKDLSGGERQRVAIARALYNEPSLILADEPTASLDTDHAYEVVKLLVKEAHEKQKATIMVTHDVRMIQWSDRVYRMEDGYLTEEEKKKE
Complex: ATP_A_5(1B0U) / Model_127(1B0U/A) = [6.1] Download706.3718.89MKKILTMKKVTKTFGSGHTKVSALKAIDFYVKEGEFVSIIGPSGSGKSTFLTISGGLQTPTSGEIVINGHSLTELPEKKRADLRFKEIGFILQSSNLIPFLTVKEQFELVDQVTSKKEDSTKIDSLLQSLDIQSLKNSYPKDLSGGERQRVAIARALYNEPSLILADEPTASLDTDHAYEVVKLLVKEAHEKQKATIMVTHDVRMIQWSDRVYRMEDGYLTEEEKKKE
Complex: AT4_D_8(2OLK) / Model_29(2OLK/D) = [5.9] Download512.2923.06MKKILTMKKVTKTFGSGHTKVSALKAIDFYVKEGEFVSIIGPSGSGKSTFLTISGGLQTPTSGEIVINGHSLTELPEKKRADLRFKEIGFILQSSNLIPFLTVKEQFELVDQVTSKKEDSTKIDSLLQSLDIQSLKNSYPKDLSGGERQRVAIARALYNEPSLILADEPTASLDTDHAYEVVKLLVKEAHEKQKATIMVTHDVRMIQWSDRVYRMEDGYLTEEEKKKE
Complex: ADP_A_3(1F3O) / Model_2(1F3O/A) = [5.9] Download1488.6412.10MKKILTMKKVTKTFGSGHTKVSALKAIDFYVKEGEFVSIIGPSGSGKSTFLTISGGLQTPTSGEIVINGHSLTELPEKKRADLRFKEIGFILQSSNLIPFLTVKEQFELVDQVTSKKEDSTKIDSLLQSLDIQSLKNSYPKDLSGGERQRVAIARALYNEPSLILADEPTASLDTDHAYEVVKLLVKEAHEKQKATIMVTHDVRMIQWSDRVYRMEDGYLTEEEKKKE
Complex: AGS_B_6(3C4J) / Model_24(3C4J/B) = [4.9] Download1476.7721.71MKKILTMKKVTKTFGSGHTKVSALKAIDFYVKEGEFVSIIGPSGSGKSTFLTISGGLQTPTSGEIVINGHSLTELPEKKRADLRFKEIGFILQSSNLIPFLTVKEQFELVDQVTSKKEDSTKIDSLLQSLDIQSLKNSYPKDLSGGERQRVAIARALYNEPSLILADEPTASLDTDHAYEVVKLLVKEAHEKQKATIMVTHDVRMIQWSDRVYRMEDGYLTEEEKKKE
Consensus
[pKd Mean = 5.88]
-1086
(s=403)
18
(s=4)
MKKILTMKKVTKTFGSGHTKVSALKAIDFYVKEGEFVSIIGPSGSGKSTFLTISGGLQTPTSGEIVINGHSLTELPEKKRADLRFKEIGFILQSSNLIPFLTVKEQFELVDQVTSKKEDSTKIDSLLQSLDIQSLKNSYPKDLSGGERQRVAIARALYNEPSLILADEPTASLDTDHAYEVVKLLVKEAHEKQKATIMVTHDVRMIQWSDRVYRMEDGYLTEEEKKKE



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]
LYS12NZ22610[N], 12[C],
LYS12CE4362[O], 22[C], 19[N],
LYS12CD1662[O], 8[C], 6[N],
LYS12CG2567[N], 13[C], 5[O],
PHE14CG94625[N], 50[C], 19[O],
PHE14CD191620[O], 25[N], 44[C], 2[P],
PHE14CZ108625[N], 50[C], 5[P], 28[O],
PHE14CD210463[P], 49[C], 25[N], 27[O],
PHE14CE193621[O], 25[N], 2[P], 45[C],
PHE14CE211065[P], 50[C], 25[N], 30[O],
SER16OG861[O], 4[C], 3[N],
HIS18CD21063[O], 5[C], 2[N],
HIS18NE21166[C], 2[N], 3[O],
HIS18CG1363[O], 2[N], 8[C],
HIS18CE11569[C], 2[N], 4[O],
HIS18ND11864[O], 4[N], 10[C],
VAL21CG245623[C], 10[N], 12[O],
VAL21CG159611[N], 33[C], 15[O],
LEU24CG24613[O], 5[P], 6[C],
LEU24CD23266[C], 6[P], 20[O],
LEU24CD1767[O],
ILE39CG2968[O], 1[P],
PRO42CD868[O],
PRO42CG868[O],
SER43OG6062[S], 11[P], 6[C], 2[N], 39[O],
SER45OG5861[N], 14[P], 4[C], 38[O], 1[S],
LYS47CE6262[S], 1[N], 15[P], 1[C], 43[O],
LYS47CG6864[C], 15[P], 1[N], 46[O], 2[S],
LYS47NZ6762[S], 1[N], 5[C], 14[P], 45[O],
LYS47CD54636[O], 1[N], 15[P], 2[S],
SER48OG8962[S], 50[O], 15[P], 18[C], 4[N],
THR49OG1164630[N], 60[C], 12[P], 61[O], 1[S],
THR49CG2100632[O], 44[C], 7[P], 17[N],
LEU51CD1363[O],
LEU51CG464[O],
THR52OG134611[O], 8[C], 6[P], 9[N],
THR52CG22865[P], 3[C], 9[N], 11[O],
GLN58OE141620[N], 21[C],
GLN58CG3062[O], 14[N], 14[C],
GLN58CD36617[N], 19[C],
GLN58NE233618[C], 15[N],
GLN93CD1261[P], 9[O], 2[S],
GLN93CG563[O], 1[P], 1[S],
GLN93OE11462[S], 8[O], 4[P],
GLN93NE21362[S], 3[P], 8[O],
ASP167CG3069[P], 1[N], 19[O], 1[S],
ASP167OD141627[O], 1[N], 11[P], 2[S],
ASP167OD248632[O], 1[N], 13[P], 2[S],
GLU168OE23861[N], 8[P], 27[O], 2[S],
GLU168CD3461[N], 8[P], 23[O], 2[S],
GLU168CG23614[O], 7[P], 2[S],
GLU168OE13362[S], 1[N], 8[P], 22[O],
VAL199CG22161[S], 6[P], 14[O],
VAL199CG14062[S], 27[O], 1[N], 10[P],
HIS201ND1761[S], 5[O], 1[P],
HIS201CD21062[S], 3[P], 5[O],
HIS201CE11762[S], 4[P], 11[O],
HIS201NE22362[S], 15[O], 6[P],
HIS201CG362[O], 1[S],
MET215CG666[O],
MET215SD2064[P], 16[O],
MET215CE2668[P], 18[O],
ASP217OD1161[O],
ASP217CG161[O],
Total = 64



Download csv file of statistical distribution of contacts