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 :C4_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 C4_S1
Complex: P1G_A_5(2AI1) / Model_15(2AI1/A) = [8.5] Download672.8223.25MTKLSEMLQETTQFILDKGVKEIDFGLILGSGLGELADEIEDAVMISYDEIPFFPVSTVVGHAGKLVYGSLAGKKVLAMQGRFHYYEGHSMQTVTYPVRVMAGLGAHSVIVTNACGGVNESFVPGDLMLITDHINFTGENPLIGPNEDAMGPRFPDMSQAYTPDYQATAKAAAEKLGLDLKEGVYMGYSGPTYETPAEIRMSRTIGADAVGMSTVPEVIVAAHSGLKVLGISCITNLAAGMQANLSHEEVVETTQRVKQSFKALVKETLTLL
Complex: P1D_A_5(2AI2) / Model_16(2AI2/A) = [7.2] Download585.5624.92MTKLSEMLQETTQFILDKGVKEIDFGLILGSGLGELADEIEDAVMISYDEIPFFPVSTVVGHAGKLVYGSLAGKKVLAMQGRFHYYEGHSMQTVTYPVRVMAGLGAHSVIVTNACGGVNESFVPGDLMLITDHINFTGENPLIGPNEDAMGPRFPDMSQAYTPDYQATAKAAAEKLGLDLKEGVYMGYSGPTYETPAEIRMSRTIGADAVGMSTVPEVIVAAHSGLKVLGISCITNLAAGMQANLSHEEVVETTQRVKQSFKALVKETLTLL
Complex: P2G_A_5(2AI3) / Model_17(2AI3/A) = [6.0] Download674.0121.00MTKLSEMLQETTQFILDKGVKEIDFGLILGSGLGELADEIEDAVMISYDEIPFFPVSTVVGHAGKLVYGSLAGKKVLAMQGRFHYYEGHSMQTVTYPVRVMAGLGAHSVIVTNACGGVNESFVPGDLMLITDHINFTGENPLIGPNEDAMGPRFPDMSQAYTPDYQATAKAAAEKLGLDLKEGVYMGYSGPTYETPAEIRMSRTIGADAVGMSTVPEVIVAAHSGLKVLGISCITNLAAGMQANLSHEEVVETTQRVKQSFKALVKETLTLL
Complex: IMH_A_4(1B8O) / Model_13(1B8O/A) = [5.5] Download577.0424.04MTKLSEMLQETTQFILDKGVKEIDFGLILGSGLGELADEIEDAVMISYDEIPFFPVSTVVGHAGKLVYGSLAGKKVLAMQGRFHYYEGHSMQTVTYPVRVMAGLGAHSVIVTNACGGVNESFVPGDLMLITDHINFTGENPLIGPNEDAMGPRFPDMSQAYTPDYQATAKAAAEKLGLDLKEGVYMGYSGPTYETPAEIRMSRTIGADAVGMSTVPEVIVAAHSGLKVLGISCITNLAAGMQANLSHEEVVETTQRVKQSFKALVKETLTLL
Complex: NOS_G_7(1A9S) / Model_8(1A9S/A) = [5.4] Download557.5823.12MTKLSEMLQETTQFILDKGVKEIDFGLILGSGLGELADEIEDAVMISYDEIPFFPVSTVVGHAGKLVYGSLAGKKVLAMQGRFHYYEGHSMQTVTYPVRVMAGLGAHSVIVTNACGGVNESFVPGDLMLITDHINFTGENPLIGPNEDAMGPRFPDMSQAYTPDYQATAKAAAEKLGLDLKEGVYMGYSGPTYETPAEIRMSRTIGADAVGMSTVPEVIVAAHSGLKVLGISCITNLAAGMQANLSHEEVVETTQRVKQSFKALVKETLTLL
Consensus
[pKd Mean = 6.52]
-613
(s=49)
23
(s=1)
MTKLSEMLQETTQFILDKGVKEIDFGLILGSGLGELADEIEDAVMISYDEIPFFPVSTVVGHAGKLVYGSLAGKKVLAMQGRFHYYEGHSMQTVTYPVRVMAGLGAHSVIVTNACGGVNESFVPGDLMLITDHINFTGENPLIGPNEDAMGPRFPDMSQAYTPDYQATAKAAAEKLGLDLKEGVYMGYSGPTYETPAEIRMSRTIGADAVGMSTVPEVIVAAHSGLKVLGISCITNLAAGMQANLSHEEVVETTQRVKQSFKALVKETLTLL



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]
ILE28CG29178[O], 1[P],
SER31OG2021724[N], 4[P], 111[C], 62[O], 1[S],
LEU33CG11177[O], 3[P], 1[S],
LEU33CD29171[C], 7[O], 1[P],
LEU33CD118173[P], 13[O], 1[C], 1[S],
VAL59CG219175[O], 14[C],
VAL59CG1361721[C], 12[O], 3[N],
HIS62CG6171[C], 5[O],
HIS62CD211176[C], 5[O],
HIS62ND120177[O], 11[C], 2[N],
HIS62CE140173[N], 15[O], 22[C],
HIS62NE2361721[C], 12[O], 3[N],
ARG82CG49171[S], 35[O], 9[C], 4[P],
ARG82CD62171[S], 18[C], 39[O], 4[P],
ARG82NE50174[P], 35[O], 10[C], 1[S],
ARG82CZ49171[S], 4[P], 9[C], 35[O],
HIS84CG116176[N], 4[P], 62[C], 43[O], 1[S],
HIS84CE1132176[N], 1[S], 4[P], 74[C], 47[O],
HIS84NE2149171[S], 4[P], 55[O], 82[C], 7[N],
HIS84ND1105174[P], 40[O], 55[C], 1[S], 5[N],
HIS84CD2140174[P], 47[O], 80[C], 1[S], 8[N],
TYR86CZ157171[S], 4[P], 57[O], 83[C], 12[N],
TYR86CE21741720[N], 1[S], 56[O], 93[C], 4[P],
TYR86CG78172[N], 55[C], 21[O],
TYR86CE11241738[O], 72[C], 1[P], 13[N],
TYR86CD1881758[C], 24[O], 6[N],
TYR86CD21281715[N], 37[O], 72[C], 4[P],
GLU87OE17176[O], 1[C],
GLU87CD6176[O],
GLU87OE27171[C], 6[O],
GLU87CG5175[O],
VAL111CG24171[P], 3[O],
VAL111CG12171[S], 1[O],
THR112OG117173[P], 13[O], 1[S],
ASN113OD1123174[P], 63[C], 34[O], 1[S], 21[N],
ASN113CG102171[S], 4[P], 36[O], 49[C], 12[N],
ASN113ND263177[N], 4[P], 24[C], 27[O], 1[S],
CYS115SG1411739[N], 85[C], 17[O],
VAL118CG2411714[O], 13[C], 14[N],
TYR185CD25171[C], 4[O],
TYR185CE1116172[P], 17[O], 73[C], 24[N],
TYR185CZ121174[P], 24[O], 66[C], 27[N],
TYR185CE238172[P], 19[O], 12[C], 5[N],
TYR185CD1141710[O], 2[C], 2[N],
MET186SD1171[N],
MET186CE7174[C], 3[N],
TYR188CD1731740[C], 5[O], 28[N],
TYR188CG691732[N], 32[C], 5[O],
TYR188CZ1301732[N], 76[C], 22[O],
TYR188CE21141736[N], 15[O], 63[C],
TYR188CD2901751[C], 12[O], 27[N],
TYR188CE1981729[N], 56[C], 13[O],
THR192OG11171[N],
TYR193CG22917135[C], 34[O], 60[N],
TYR193CZ23817137[C], 46[O], 55[N],
TYR193CD22321739[O], 137[C], 56[N],
TYR193CE22441752[O], 137[C], 55[N],
TYR193CD120217117[C], 30[O], 55[N],
TYR193CE12211755[N], 33[O], 133[C],
GLU194OE21911760[N], 109[C], 22[O],
GLU194CD1561715[O], 82[C], 59[N],
GLU194OE11761718[O], 99[C], 59[N],
GLU194CG1111736[N], 60[C], 15[O],
GLU198OE11171[N],
ILE199CG25174[O], 1[N],
ILE199CD1531717[N], 14[O], 22[C],
ILE199CG1461714[O], 16[C], 16[N],
SER202OG1171[N],
VAL210CG21791759[N], 99[C], 21[O],
VAL210CG11691758[N], 16[O], 95[C],
MET212SD2961763[N], 66[O], 163[C], 4[P],
MET212CG3001762[N], 1[S], 71[O], 162[C], 4[P],
MET212CE29117163[C], 63[O], 65[N],
SER213OG137171[S], 46[O], 70[C], 4[P], 16[N],
THR214CG25175[O],
THR214OG1401726[O], 9[C], 4[P], 1[S],
GLU217OE2141710[O], 3[P], 1[S],
GLU217CD6176[O],
GLU217OE19178[O], 1[P],
SER232OG8171[C], 7[O],
ILE234CG2161712[N], 3[C], 1[O],
THR235OG12631749[O], 153[C], 1[P], 60[N],
THR235CG21461729[O], 88[C], 29[N],
ASN236OD12251761[N], 128[C], 36[O],
ASN236ND21911757[N], 31[O], 103[C],
ASN236CG19417102[C], 34[O], 58[N],
GLN242OE11171[O],
GLN242NE21171[O],
GLN242CD1171[O],
ASN244OD11171[N],
LEU245CD2981731[N], 51[C], 16[O],
LEU245CD11101759[C], 14[O], 37[N],
LEU245CG981751[C], 13[O], 34[N],
SER246OG7176[O], 1[C],
HIS247CG1351785[C], 37[O], 13[N],
HIS247CE11741718[N], 3[P], 102[C], 51[O],
HIS247CD293171[S], 37[O], 51[C], 4[N],
HIS247NE2123176[N], 1[S], 41[O], 74[C], 1[P],
HIS247ND11951727[N], 118[C], 49[O], 1[P],
GLU248CD4172[C], 2[O],
GLU248CG1171[O],
GLU248OE15173[O], 2[C],
GLU248OE23172[O], 1[C],
GLU249OE2521715[N], 13[O], 24[C],
GLU249CD441722[C], 10[O], 12[N],
GLU249OE1521725[C], 14[O], 13[N],
GLU249CG31178[N], 16[C], 7[O],
VAL250CG219817118[C], 41[O], 39[N],
VAL250CG12031732[N], 56[O], 111[C], 3[P], 1[S],
VAL251CG17174[C], 1[O], 2[N],
VAL251CG2451716[O], 25[C], 4[N],
THR253OG111176[C], 5[O],
THR253CG215172[N], 8[C], 5[O],
THR254OG16173[C], 2[O], 1[N],
THR254CG225172[N], 1[S], 11[O], 11[C],
Total = 115



Download csv file of statistical distribution of contacts