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 :C5_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 C5_S1
Complex: THF_B_7(4O7U) / Model_26(4O7U/B) = [7.1] Download1765.2325.00MGRRLGGKRMEQAYLDLGRKLLEEGHRKEDRTGTGTLSLFGYQMRFDLQKGFPLLTTKRVPFGLIKSELLWFLKGDTNIRYLLQNKNHIWDEWAFERYIKSPDYNGPDMTDFGHRCLTDPEFNEEYKKQSKLFCEKILTDDSFAETYGDLGHIYGYQWRHWETKDGGFIDQIKQVIEAIKKTPDSRRLIVSAWNPEDVPSMALPPCHTMFQFYVQEGRLSCQLYQRSGDVFLGVPFNIASYALLTHLIAHETGLAVGEFVHTLGDAHLYINHIEQMKEQLSREIRAFPTLVLNQEKQSVFDFEMEDIQLEGYDPHPAIKAPIAV
Complex: MTX_C_8(5J7W) / Model_22(5J7W/C) = [6.6] Download1571.1921.44MGRRLGGKRMEQAYLDLGRKLLEEGHRKEDRTGTGTLSLFGYQMRFDLQKGFPLLTTKRVPFGLIKSELLWFLKGDTNIRYLLQNKNHIWDEWAFERYIKSPDYNGPDMTDFGHRCLTDPEFNEEYKKQSKLFCEKILTDDSFAETYGDLGHIYGYQWRHWETKDGGFIDQIKQVIEAIKKTPDSRRLIVSAWNPEDVPSMALPPCHTMFQFYVQEGRLSCQLYQRSGDVFLGVPFNIASYALLTHLIAHETGLAVGEFVHTLGDAHLYINHIEQMKEQLSREIRAFPTLVLNQEKQSVFDFEMEDIQLEGYDPHPAIKAPIAV
Complex: DHF_A_3(4EZ8) / Model_111(4EZ8/A) = [6.4] Download1603.9325.94MGRRLGGKRMEQAYLDLGRKLLEEGHRKEDRTGTGTLSLFGYQMRFDLQKGFPLLTTKRVPFGLIKSELLWFLKGDTNIRYLLQNKNHIWDEWAFERYIKSPDYNGPDMTDFGHRCLTDPEFNEEYKKQSKLFCEKILTDDSFAETYGDLGHIYGYQWRHWETKDGGFIDQIKQVIEAIKKTPDSRRLIVSAWNPEDVPSMALPPCHTMFQFYVQEGRLSCQLYQRSGDVFLGVPFNIASYALLTHLIAHETGLAVGEFVHTLGDAHLYINHIEQMKEQLSREIRAFPTLVLNQEKQSVFDFEMEDIQLEGYDPHPAIKAPIAV
Complex: FOZ_B_7(3UWL) / Model_108(3UWL/B) = [6.0] Download1538.9022.40MGRRLGGKRMEQAYLDLGRKLLEEGHRKEDRTGTGTLSLFGYQMRFDLQKGFPLLTTKRVPFGLIKSELLWFLKGDTNIRYLLQNKNHIWDEWAFERYIKSPDYNGPDMTDFGHRCLTDPEFNEEYKKQSKLFCEKILTDDSFAETYGDLGHIYGYQWRHWETKDGGFIDQIKQVIEAIKKTPDSRRLIVSAWNPEDVPSMALPPCHTMFQFYVQEGRLSCQLYQRSGDVFLGVPFNIASYALLTHLIAHETGLAVGEFVHTLGDAHLYINHIEQMKEQLSREIRAFPTLVLNQEKQSVFDFEMEDIQLEGYDPHPAIKAPIAV
Complex: SS7_D_11(4O7U) / Model_24(4O7U/D) = [5.4] Download1088.3020.53MGRRLGGKRMEQAYLDLGRKLLEEGHRKEDRTGTGTLSLFGYQMRFDLQKGFPLLTTKRVPFGLIKSELLWFLKGDTNIRYLLQNKNHIWDEWAFERYIKSPDYNGPDMTDFGHRCLTDPEFNEEYKKQSKLFCEKILTDDSFAETYGDLGHIYGYQWRHWETKDGGFIDQIKQVIEAIKKTPDSRRLIVSAWNPEDVPSMALPPCHTMFQFYVQEGRLSCQLYQRSGDVFLGVPFNIASYALLTHLIAHETGLAVGEFVHTLGDAHLYINHIEQMKEQLSREIRAFPTLVLNQEKQSVFDFEMEDIQLEGYDPHPAIKAPIAV
Consensus
[pKd Mean = 6.30]
-1513
(s=226)
23
(s=2)
MGRRLGGKRMEQAYLDLGRKLLEEGHRKEDRTGTGTLSLFGYQMRFDLQKGFPLLTTKRVPFGLIKSELLWFLKGDTNIRYLLQNKNHIWDEWAFERYIKSPDYNGPDMTDFGHRCLTDPEFNEEYKKQSKLFCEKILTDDSFAETYGDLGHIYGYQWRHWETKDGGFIDQIKQVIEAIKKTPDSRRLIVSAWNPEDVPSMALPPCHTMFQFYVQEGRLSCQLYQRSGDVFLGVPFNIASYALLTHLIAHETGLAVGEFVHTLGDAHLYINHIEQMKEQLSREIRAFPTLVLNQEKQSVFDFEMEDIQLEGYDPHPAIKAPIAV



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]
TYR14CZ2122[O],
LYS28NZ1121[O],
ASP30CG20128[O], 2[P], 4[N], 6[C],
ASP30OD2331214[C], 2[P], 6[N], 11[O],
ASP30OD16123[O], 1[N], 2[C],
ARG31CG281210[C], 2[P], 2[N], 14[O],
ARG31CD301213[C], 2[P], 2[N], 13[O],
ARG31NE501213[O], 2[P], 14[N], 21[C],
ARG31CZ711213[O], 2[P], 36[C], 20[N],
THR32OG123128[N], 12[C], 3[O],
THR32CG2501218[N], 1[P], 25[C], 6[O],
THR34OG18125[N], 3[C],
THR34CG21121[C],
THR36CG28123[O], 3[C], 2[N],
THR36OG11121[O],
LEU55CD23121[C], 2[O],
LYS58NZ711223[O], 7[N], 41[C],
LYS58CD271211[C], 16[O],
LYS58CE491218[O], 7[N], 24[C],
LYS58CG22128[C], 14[O],
VAL60CG1501218[O], 7[N], 25[C],
VAL60CG221127[C], 14[O],
PRO61CG110121[S], 34[O], 8[N], 67[C],
PRO61CD981258[C], 7[N], 33[O],
LEU64CD294126[N], 63[C], 24[O], 1[S],
LEU64CG911259[C], 7[N], 24[O], 1[S],
LEU64CD192126[N], 57[C], 28[O], 1[S],
ILE65CD1251216[C], 1[N], 8[O],
ILE65CG23123[C],
ILE65CG128126[O], 2[N], 20[C],
GLU68OE1101121[S], 78[C], 14[N], 8[O],
GLU68CG57123[O], 46[C], 8[N],
GLU68CD971213[N], 78[C], 5[O], 1[S],
GLU68OE2135121[S], 103[C], 18[N], 12[O], 1[F],
TRP71CZ3101210[C],
TRP71CE32122[C],
PHE72CE123123[N], 17[C], 3[O],
PHE72CE232125[O], 5[N], 22[C],
PHE72CG2122[C],
PHE72CZ52125[O], 12[N], 35[C],
PHE72CD24123[C], 1[N],
PHE72CD13122[C], 1[N],
ILE79CD11121[C],
LEU82CD22121[N], 1[C],
LEU82CD11121[C],
ASN87ND211128[C], 3[O],
ASN87OD1691250[C], 6[N], 13[O],
ASN87CG15127[O], 8[C],
HIS88ND115127[O], 1[N], 7[C],
HIS88CG181210[C], 8[O],
HIS88NE214121[S], 6[O], 1[N], 6[C],
HIS88CD223121[S], 10[C], 1[N], 11[O],
HIS88CE112124[O], 1[N], 7[C],
ILE89CG21971240[O], 1[F], 20[N], 135[C], 1[S],
ILE89CD11761223[N], 129[C], 23[O], 1[S],
ILE89CG11731223[O], 24[N], 125[C], 1[S],
TRP90CD2128121[S], 98[C], 25[N], 4[O],
TRP90NE11351221[N], 107[C], 6[O], 1[S],
TRP90CE2144128[O], 110[C], 25[N], 1[S],
TRP90CZ214512106[C], 26[N], 1[F], 11[O], 1[S],
TRP90CE3120121[S], 4[O], 28[N], 87[C],
TRP90CD11211220[N], 96[C], 4[O], 1[S],
TRP90CZ3127121[S], 5[O], 93[C], 28[N],
TRP90CG111121[S], 20[N], 86[C], 4[O],
ASP91CG1121[C],
ASP91OD12122[C],
GLU92CD43127[O], 4[N], 32[C],
GLU92OE2301223[C], 7[O],
GLU92OE1781213[N], 56[C], 8[O], 1[S],
GLU92CG151211[C], 3[N], 1[O],
TRP93CE31151283[C], 30[N], 2[O],
TRP93CD21171234[N], 81[C], 2[O],
TRP93CD186121[O], 24[N], 60[C], 1[S],
TRP93CZ31481212[O], 34[N], 102[C],
TRP93CZ216912113[C], 40[N], 15[O], 1[F],
TRP93CG721220[N], 50[C], 2[O],
TRP93CE2138121[S], 4[O], 39[N], 94[C],
TRP93NE11231234[N], 83[C], 1[F], 4[O], 1[S],
LEU117CD21121[O],
LEU117CD11121[O],
LEU150CD14124[C],
LEU150CD22121[C], 1[N],
ILE153CD13123[C],
TYR154CE127124[O], 18[C], 5[N],
TYR154CG14123[N], 8[C], 3[O],
TYR154CD2431228[C], 9[N], 6[O],
TYR154CE2701244[C], 19[N], 7[O],
TYR154CZ621217[N], 38[C], 7[O],
TYR154CD110123[O], 3[N], 4[C],
GLN157OE12122[N],
TRP193CZ34124[O],
MET201CE1121[N],
LEU203CG1491218[O], 1[F], 3[P], 35[N], 92[C],
LEU203CD21901228[O], 3[P], 46[N], 113[C],
LEU203CD11481236[N], 3[P], 87[C], 1[F], 21[O],
PRO204CG13129[O], 1[N], 3[P],
PRO204CD17121[N], 3[P], 3[C], 10[O],
PRO205CD3122[N], 1[C],
PRO205CG3122[N], 1[C],
CYS206SG19312106[C], 3[P], 47[N], 1[F], 36[O],
HIS207NE2116121[F], 16[O], 24[N], 75[C],
HIS207CE187121[F], 11[O], 54[C], 21[N],
HIS207CG491227[C], 13[N], 9[O],
HIS207ND154129[O], 15[N], 30[C],
HIS207CD2841215[O], 49[C], 20[N],
LEU223CD11121[O],
GLN225OE138127[N], 19[C], 12[O],
GLN225CG371220[C], 7[N], 10[O],
GLN225CD531229[C], 10[N], 14[O],
GLN225NE296121[F], 20[O], 18[N], 57[C],
ARG226CZ43125[N], 3[P], 18[C], 17[O],
ARG226NE341214[O], 3[P], 2[N], 15[C],
ARG226CD21121[N], 3[P], 5[C], 12[O],
ARG226CG221212[O], 3[P], 7[C],
SER227OG991249[C], 3[P], 23[N], 24[O],
ASP229CG18412117[C], 40[N], 26[O], 1[F],
ASP229OD2211121[F], 30[O], 44[N], 136[C],
ASP229OD11321220[O], 1[F], 79[C], 31[N], 1[S],
VAL230CG21121[O],
PHE231CD2431221[C], 3[N], 19[O],
PHE231CG251210[C], 15[O],
PHE231CZ301215[C], 15[O],
PHE231CE115124[C], 11[O],
PHE231CD18122[C], 6[O],
PHE231CE2451221[C], 4[N], 20[O],
LEU232CD21841223[N], 122[C], 38[O], 1[S],
LEU232CG1941228[N], 126[C], 39[O], 1[S],
LEU232CD1198121[S], 1[F], 39[O], 31[N], 126[C],
VAL234CG19124[O], 2[C], 3[N],
VAL234CG2331214[O], 12[C], 7[N],
PRO235CG331217[O], 14[C], 2[N],
PRO235CD451220[C], 6[N], 19[O],
PHE236CE1165121[S], 41[O], 15[N], 108[C],
PHE236CD11751218[N], 114[C], 42[O], 1[S],
PHE236CE21771239[O], 1[F], 121[C], 15[N], 1[S],
PHE236CD2194121[S], 1[F], 41[O], 22[N], 129[C],
PHE236CZ168121[S], 40[O], 14[N], 113[C],
PHE236CG19012126[C], 24[N], 1[F], 38[O], 1[S],
ASN237CG134121[F], 18[O], 22[N], 93[C],
ASN237OD1154121[F], 21[O], 103[C], 29[N],
ASN237ND21541219[O], 1[F], 106[C], 27[N], 1[S],
SER240OG181213[C], 2[N], 3[O],
TYR241CE12122[O],
TYR241CD21121[O],
TYR241CZ1121[O],
TYR241CE26123[C], 1[N], 2[O],
TYR241CD11121[O],
HIS261NE24122[O], 2[N],
HIS261CE13121[N], 2[O],
LEU263CD22122[O],
ASP265CG13128[O], 5[C],
ASP265OD113127[O], 1[P], 5[C],
ASP265OD211126[O], 1[P], 4[C],
HIS267ND1501218[O], 3[P], 8[N], 21[C],
HIS267CD2791236[C], 3[P], 19[N], 21[O],
HIS267CG401214[O], 1[P], 17[C], 8[N],
HIS267NE21041227[O], 3[P], 25[N], 49[C],
HIS267CE1881219[N], 3[P], 40[C], 26[O],
TYR269CZ991251[C], 3[P], 24[N], 21[O],
TYR269CD142125[O], 21[C], 16[N],
TYR269CD2721213[O], 21[N], 38[C],
TYR269CG39123[O], 19[C], 17[N],
TYR269CE2971226[N], 52[C], 19[O],
TYR269CE1681220[N], 36[C], 12[O],
HIS272CE1521214[N], 25[C], 13[O],
HIS272CD22121[C], 1[O],
HIS272NE2371218[C], 11[N], 8[O],
HIS272CG1121[O],
HIS272ND126123[O], 12[N], 11[C],
GLN279NE21121[O],
ILE318CG27127[O],
LYS319NZ351220[C], 15[O],
LYS319CG301218[C], 12[O],
LYS319CE13126[O], 7[C],
LYS319CD17128[C], 9[O],
PRO321CD5121[C], 4[O],
ILE322CG21471299[C], 33[N], 14[O], 1[S],
ILE322CG1192121[S], 24[O], 39[N], 128[C],
ILE322CD12041240[N], 134[C], 29[O], 1[S],
VAL324CG231122[O], 15[N], 14[C],
VAL324CG1411217[N], 20[C], 4[O],
Total = 181



Download csv file of statistical distribution of contacts