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 :C6_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 C6_S1
Complex: BB2_A_2(5JF1) / Model_8(5JF1/A) = [5.9] Download954.4918.70MSAIERITKAAHLIDMNDIIREGNPTLRTVAEEVTFPLSDQEIILGEKMMQFLKHSQDPVMAEKMGLRGGVGLAAPQLDISKRIIAVLVPNIVEEGETPQEAYDLEAIMYNPKIVSHSVQDAALGEGEGCLSVDRNVPGYVVRHARVTVDYFDKDGEKHRIKLKGYNSIVVQHEIDHINGIMFYDRINEKDPFAVKDGLLILE
Complex: SB8_A_4(2AIA) / Model_3(2AIA/A) = [5.8] Download649.2512.05MSAIERITKAAHLIDMNDIIREGNPTLRTVAEEVTFPLSDQEIILGEKMMQFLKHSQDPVMAEKMGLRGGVGLAAPQLDISKRIIAVLVPNIVEEGETPQEAYDLEAIMYNPKIVSHSVQDAALGEGEGCLSVDRNVPGYVVRHARVTVDYFDKDGEKHRIKLKGYNSIVVQHEIDHINGIMFYDRINEKDPFAVKDGLLILE
Complex: 5LI_P_4(3SW8) / Model_1(3SW8/P) = [5.2] Download639.1120.26MSAIERITKAAHLIDMNDIIREGNPTLRTVAEEVTFPLSDQEIILGEKMMQFLKHSQDPVMAEKMGLRGGVGLAAPQLDISKRIIAVLVPNIVEEGETPQEAYDLEAIMYNPKIVSHSVQDAALGEGEGCLSVDRNVPGYVVRHARVTVDYFDKDGEKHRIKLKGYNSIVVQHEIDHINGIMFYDRINEKDPFAVKDGLLILE
Complex: 7JT_A_2(5JF5) / Model_12(5JF5/A) = [4.9] Download782.5622.05MSAIERITKAAHLIDMNDIIREGNPTLRTVAEEVTFPLSDQEIILGEKMMQFLKHSQDPVMAEKMGLRGGVGLAAPQLDISKRIIAVLVPNIVEEGETPQEAYDLEAIMYNPKIVSHSVQDAALGEGEGCLSVDRNVPGYVVRHARVTVDYFDKDGEKHRIKLKGYNSIVVQHEIDHINGIMFYDRINEKDPFAVKDGLLILE
Complex: 6JT_A_2(5JF4) / Model_11(5JF4/A) = [4.8] Download582.1822.05MSAIERITKAAHLIDMNDIIREGNPTLRTVAEEVTFPLSDQEIILGEKMMQFLKHSQDPVMAEKMGLRGGVGLAAPQLDISKRIIAVLVPNIVEEGETPQEAYDLEAIMYNPKIVSHSVQDAALGEGEGCLSVDRNVPGYVVRHARVTVDYFDKDGEKHRIKLKGYNSIVVQHEIDHINGIMFYDRINEKDPFAVKDGLLILE
Consensus
[pKd Mean = 5.32]		-721
(s=133)		19
(s=3)		MSAIERITKAAHLIDMNDIIREGNPTLRTVAEEVTFPLSDQEIILGEKMMQFLKHSQDPVMAEKMGLRGGVGLAAPQLDISKRIIAVLVPNIVEEGETPQEAYDLEAIMYNPKIVSHSVQDAALGEGEGCLSVDRNVPGYVVRHARVTVDYFDKDGEKHRIKLKGYNSIVVQHEIDHINGIMFYDRINEKDPFAVKDGLLILE



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]
MET16CE2142[O],
ILE19CD1361417[C], 14[O], 5[N],
ILE19CG17147[O],
ILE19CG2321416[O], 10[C], 6[N],
LEU27CD24144[O],
PHE52CE227147[N], 15[C], 5[O],
PHE52CD13143[C],
PHE52CD23141[N], 2[C],
PHE52CZ18142[N], 1[O], 15[C],
PHE52CE1211410[C], 6[O], 5[N],
LEU53CG29148[N], 17[C], 4[O],
LEU53CD130147[O], 14[C], 9[N],
LEU53CD2981451[C], 27[O], 19[N],
SER56OG16146[O], 6[C], 4[N],
GLN57NE211146[O], 1[C], 4[N],
GLN57CG3141[O], 2[N],
GLN57CD1141[N],
MET65CE1141[O],
MET65CG5141[S], 1[C], 3[O],
MET65SD4141[S], 1[C], 2[O],
ARG68NE561414[O], 32[C], 10[N],
ARG68CG24147[N], 15[C], 2[O],
ARG68CD25147[N], 3[O], 15[C],
ARG68CZ651415[O], 37[C], 13[N],
VAL71CG22231430[N], 1[B], 1[S], 38[O], 150[C],
VAL71CG1166141[B], 1[S], 130[C], 16[O], 15[N],
LEU73CG711429[O], 28[C], 1[S], 13[N],
LEU73CD2411412[N], 12[C], 17[O],
LEU73CD1841415[N], 1[S], 33[O], 35[C],
GLN77NE21251435[O], 70[C], 1[S], 18[N],
GLN77OE11131416[N], 1[S], 33[O], 62[C],
GLN77CD1021430[O], 54[C], 1[S], 16[N],
GLN77CG681413[N], 28[C], 27[O],
ILE85CG11141[O],
ILE85CG213141[C], 12[O],
VAL87CG21141[C],
VAL87CG113142[N], 1[O], 10[C],
VAL89CG12142[C],
VAL89CG230142[N], 1[O], 25[C], 1[S],
PRO90CG1141[C],
PRO90CD4143[C], 1[N],
ILE92CD11141[O],
ILE92CG24141[O], 3[C],
ILE92CG12142[C],
GLU94OE19141[N], 3[O], 4[C], 1[S],
GLU94CG9142[N], 2[O], 4[C], 1[S],
GLU94OE211143[O], 5[C], 1[S], 2[N],
GLU94CD10143[O], 4[C], 1[S], 2[N],
GLU95CG14141[S], 8[C], 3[O], 2[N],
GLU95OE213142[N], 8[C], 2[O], 1[S],
GLU95OE111142[N], 8[C], 1[O],
GLU95CD13142[N], 1[S], 2[O], 8[C],
GLU97OE13141[O], 2[C],
GLU97OE21141[O],
GLU97CD2141[O], 1[C],
GLU97CG2141[O], 1[C],
THR98CG211141[O], 8[C], 2[N],
THR98OG17142[N], 1[O], 4[C],
PRO99CD3141[O], 2[C],
GLU101OE17141[N], 2[O], 4[C],
LEU124CD257142[N], 50[C], 3[O], 1[B],
LEU124CG76142[N], 1[B], 4[O], 68[C],
LEU124CD11091490[C], 6[O], 1[B], 10[N],
GLU126OE226143[N], 2[O], 21[C],
GLU126CD29144[N], 23[C], 2[O],
GLU126CG27143[N], 22[C], 2[O],
GLU126OE139143[N], 4[O], 32[C],
GLU128CD125147[O], 105[C], 1[B], 9[N],
GLU128OE1122141[B], 97[C], 13[O], 8[N],
GLU128CG138148[O], 114[C], 1[B], 12[N],
GLU128OE21531419[N], 19[O], 112[C], 1[B],
CYS130SG59141[S], 34[C], 17[O], 6[N],
LEU131CD1149141[S], 83[C], 39[O], 26[N],
LEU131CD2141141[S], 76[C], 38[O], 26[N],
LEU131CG1541439[O], 87[C], 1[S], 26[N],
SER132OG631428[O], 22[C], 13[N],
VAL133CG215141[N], 13[O], 1[C],
VAL133CG11141[O],
TYR140CD11141[O],
VAL141CG119141[B], 17[C],
VAL141CG2271424[C], 1[O],
ARG143NE59142[N], 1[B], 1[O], 53[C],
ARG143CD35141[B], 33[C],
ARG143CG9141[B], 7[C],
ARG143CZ52141[B], 48[C], 1[O],
TYR166CE190141[B], 70[C], 10[O], 9[N],
TYR166CZ1091412[N], 12[O], 84[C], 1[B],
TYR166CD265145[N], 1[B], 4[O], 55[C],
TYR166CE21011411[N], 1[B], 10[O], 79[C],
TYR166CG53141[B], 46[C], 2[O], 4[N],
TYR166CD158144[N], 50[C], 3[O], 1[B],
ILE169CD1231421[C], 1[B],
ILE169CG144141[N], 1[O], 40[C], 1[B],
ILE169CG298141[B], 86[C], 6[O], 3[N],
VAL170CG2144141[B], 1[S], 113[C], 14[O], 12[N],
VAL170CG11731420[N], 1[B], 1[S], 121[C], 27[O],
HIS173CD2202141[B], 1[S], 42[O], 129[C], 26[N],
HIS173ND1211141[B], 1[S], 42[O], 136[C], 28[N],
HIS173NE22091428[N], 134[C], 42[O], 1[S], 1[B],
HIS173CG203141[B], 1[S], 42[O], 131[C], 25[N],
HIS173CE1213141[B], 1[S], 138[C], 42[O], 28[N],
GLU174OE11711438[O], 106[C], 1[S], 1[B], 22[N],
GLU174OE21881439[O], 122[C], 1[S], 23[N],
GLU174CD1761418[N], 114[C], 39[O], 1[S], 1[B],
GLU174CG153141[B], 1[S], 35[O], 95[C], 18[N],
HIS177ND1541427[O], 14[C], 13[N],
HIS177CG621413[N], 28[O], 21[C],
HIS177CE1921416[N], 45[C], 29[O], 1[S],
HIS177NE2137141[S], 87[C], 32[O], 16[N],
HIS177CD21211416[N], 72[C], 31[O], 1[S],
MET182SD3143[O],
MET182CE111411[O],
PHE183CG76143[N], 55[C], 15[O], 1[B],
PHE183CD2971423[O], 64[C], 9[N],
PHE183CE2521433[C], 15[O], 4[N],
PHE183CZ14142[N], 9[C], 3[O],
PHE183CE113144[O], 8[C], 1[N],
PHE183CD137146[O], 28[C], 1[B], 2[N],
GLU203OE22142[C],
GLU203CG2142[C],
GLU203CD1141[C],
Total = 121



Download csv file of statistical distribution of contacts