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 :C7_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 C7_S1
Complex: TDP_B_14(4KGD) / Model_63(4KGD/B) = [8.2] Download1009.4813.68MSKINAGIAMVKVLESWGIDHIYGIPGGSFNSIMDALYQEKTEINYIQVRHEEVGALAAAADAKLTGKVGAVFGSAGPGATHLINGLYDAQMDHVPLVAFLGQVASTSMNYNSFQELNENPIFADVSVYNRTVMTPQSLPHVVDEAIKAAYEHKGVAIVTIPVDLGFEEIDEQPFSTAHTHKTSVILPEEKDLLAALPYLEKAKKPVLYVGQGTRNGFPQIKEFSEHFSVPVVASVLAKGIIPDDYENFLGFAGRVATKPGNEALAEADLILFVGSDFPFGRAFFNPTAEFIQIDIDASKFGRRHETSLSILGDANTALQRLVELGDARPADSWYLANQENKEKWVNWLKSFEDREEEPIRPEAVYKEINRIAEDDAIFVTDVGNTTIHSIRLLNMNGKQKHTTSGWFATMGNGVPGGIAAQLSYPEKQVFTLSGDGGFAMVMQDIITQVKYQLPIINVVFSNDSFGFIEAEQEDTEQKKFGVFLEDADFGKVGEALGANSFTVTEYSQLRFAFDAAAKSDRPVVIDVKINNKRPLPVEDLHLDPRKYSEEEIQAFKEKYEVHDLPVLNELYEKRL
Complex: TDM_A_10(4FEE) / Model_3(4FEE/A) = [8.0] Download1247.5913.63MSKINAGIAMVKVLESWGIDHIYGIPGGSFNSIMDALYQEKTEINYIQVRHEEVGALAAAADAKLTGKVGAVFGSAGPGATHLINGLYDAQMDHVPLVAFLGQVASTSMNYNSFQELNENPIFADVSVYNRTVMTPQSLPHVVDEAIKAAYEHKGVAIVTIPVDLGFEEIDEQPFSTAHTHKTSVILPEEKDLLAALPYLEKAKKPVLYVGQGTRNGFPQIKEFSEHFSVPVVASVLAKGIIPDDYENFLGFAGRVATKPGNEALAEADLILFVGSDFPFGRAFFNPTAEFIQIDIDASKFGRRHETSLSILGDANTALQRLVELGDARPADSWYLANQENKEKWVNWLKSFEDREEEPIRPEAVYKEINRIAEDDAIFVTDVGNTTIHSIRLLNMNGKQKHTTSGWFATMGNGVPGGIAAQLSYPEKQVFTLSGDGGFAMVMQDIITQVKYQLPIINVVFSNDSFGFIEAEQEDTEQKKFGVFLEDADFGKVGEALGANSFTVTEYSQLRFAFDAAAKSDRPVVIDVKINNKRPLPVEDLHLDPRKYSEEEIQAFKEKYEVHDLPVLNELYEKRL
Complex: HTL_A_4(1V5G) / Model_15(1V5G/A) = [7.9] Download1114.1116.93MSKINAGIAMVKVLESWGIDHIYGIPGGSFNSIMDALYQEKTEINYIQVRHEEVGALAAAADAKLTGKVGAVFGSAGPGATHLINGLYDAQMDHVPLVAFLGQVASTSMNYNSFQELNENPIFADVSVYNRTVMTPQSLPHVVDEAIKAAYEHKGVAIVTIPVDLGFEEIDEQPFSTAHTHKTSVILPEEKDLLAALPYLEKAKKPVLYVGQGTRNGFPQIKEFSEHFSVPVVASVLAKGIIPDDYENFLGFAGRVATKPGNEALAEADLILFVGSDFPFGRAFFNPTAEFIQIDIDASKFGRRHETSLSILGDANTALQRLVELGDARPADSWYLANQENKEKWVNWLKSFEDREEEPIRPEAVYKEINRIAEDDAIFVTDVGNTTIHSIRLLNMNGKQKHTTSGWFATMGNGVPGGIAAQLSYPEKQVFTLSGDGGFAMVMQDIITQVKYQLPIINVVFSNDSFGFIEAEQEDTEQKKFGVFLEDADFGKVGEALGANSFTVTEYSQLRFAFDAAAKSDRPVVIDVKINNKRPLPVEDLHLDPRKYSEEEIQAFKEKYEVHDLPVLNELYEKRL
Complex: TPP_A_5(1POW) / Model_2(1POW/A) = [7.5] Download989.0314.50MSKINAGIAMVKVLESWGIDHIYGIPGGSFNSIMDALYQEKTEINYIQVRHEEVGALAAAADAKLTGKVGAVFGSAGPGATHLINGLYDAQMDHVPLVAFLGQVASTSMNYNSFQELNENPIFADVSVYNRTVMTPQSLPHVVDEAIKAAYEHKGVAIVTIPVDLGFEEIDEQPFSTAHTHKTSVILPEEKDLLAALPYLEKAKKPVLYVGQGTRNGFPQIKEFSEHFSVPVVASVLAKGIIPDDYENFLGFAGRVATKPGNEALAEADLILFVGSDFPFGRAFFNPTAEFIQIDIDASKFGRRHETSLSILGDANTALQRLVELGDARPADSWYLANQENKEKWVNWLKSFEDREEEPIRPEAVYKEINRIAEDDAIFVTDVGNTTIHSIRLLNMNGKQKHTTSGWFATMGNGVPGGIAAQLSYPEKQVFTLSGDGGFAMVMQDIITQVKYQLPIINVVFSNDSFGFIEAEQEDTEQKKFGVFLEDADFGKVGEALGANSFTVTEYSQLRFAFDAAAKSDRPVVIDVKINNKRPLPVEDLHLDPRKYSEEEIQAFKEKYEVHDLPVLNELYEKRL
Complex: TDK_B_9(2EZ9) / Model_31(2EZ9/B) = [7.2] Download1479.3916.39MSKINAGIAMVKVLESWGIDHIYGIPGGSFNSIMDALYQEKTEINYIQVRHEEVGALAAAADAKLTGKVGAVFGSAGPGATHLINGLYDAQMDHVPLVAFLGQVASTSMNYNSFQELNENPIFADVSVYNRTVMTPQSLPHVVDEAIKAAYEHKGVAIVTIPVDLGFEEIDEQPFSTAHTHKTSVILPEEKDLLAALPYLEKAKKPVLYVGQGTRNGFPQIKEFSEHFSVPVVASVLAKGIIPDDYENFLGFAGRVATKPGNEALAEADLILFVGSDFPFGRAFFNPTAEFIQIDIDASKFGRRHETSLSILGDANTALQRLVELGDARPADSWYLANQENKEKWVNWLKSFEDREEEPIRPEAVYKEINRIAEDDAIFVTDVGNTTIHSIRLLNMNGKQKHTTSGWFATMGNGVPGGIAAQLSYPEKQVFTLSGDGGFAMVMQDIITQVKYQLPIINVVFSNDSFGFIEAEQEDTEQKKFGVFLEDADFGKVGEALGANSFTVTEYSQLRFAFDAAAKSDRPVVIDVKINNKRPLPVEDLHLDPRKYSEEEIQAFKEKYEVHDLPVLNELYEKRL
Consensus
[pKd Mean = 7.76]		-1167
(s=180)		15
(s=1)		MSKINAGIAMVKVLESWGIDHIYGIPGGSFNSIMDALYQEKTEINYIQVRHEEVGALAAAADAKLTGKVGAVFGSAGPGATHLINGLYDAQMDHVPLVAFLGQVASTSMNYNSFQELNENPIFADVSVYNRTVMTPQSLPHVVDEAIKAAYEHKGVAIVTIPVDLGFEEIDEQPFSTAHTHKTSVILPEEKDLLAALPYLEKAKKPVLYVGQGTRNGFPQIKEFSEHFSVPVVASVLAKGIIPDDYENFLGFAGRVATKPGNEALAEADLILFVGSDFPFGRAFFNPTAEFIQIDIDASKFGRRHETSLSILGDANTALQRLVELGDARPADSWYLANQENKEKWVNWLKSFEDREEEPIRPEAVYKEINRIAEDDAIFVTDVGNTTIHSIRLLNMNGKQKHTTSGWFATMGNGVPGGIAAQLSYPEKQVFTLSGDGGFAMVMQDIITQVKYQLPIINVVFSNDSFGFIEAEQEDTEQKKFGVFLEDADFGKVGEALGANSFTVTEYSQLRFAFDAAAKSDRPVVIDVKINNKRPLPVEDLHLDPRKYSEEEIQAFKEKYEVHDLPVLNELYEKRL



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]
GLU53OE2666[C],
GLU53CD666[C],
GLU53OE111611[C],
ASN85OD121612[C], 9[N],
ASN85CG24612[N], 12[C],
ASN85ND248630[C], 18[N],
ARG255NE262[O],
ARG255CD262[O],
ARG255CZ1765[S], 1[P], 7[C], 4[O],
VAL256CG2262[C],
PHE280CE1161[C],
PHE280CZ161[C],
PRO362CG666[O],
ASP382OD21066[O], 4[P],
ASP382OD179632[C], 23[O], 12[N], 6[S], 6[P],
ASP382CG2966[C], 17[O], 6[P],
VAL383CG28466[S], 18[N], 51[C], 9[O],
VAL383CG115067[P], 6[S], 24[N], 32[O], 81[C],
ASN385OD169617[C], 35[O], 5[S], 12[P],
ASN385CG71612[C], 41[O], 6[S], 12[P],
ASN385ND265613[C], 39[O], 1[S], 12[P],
THR386OG160642[O], 6[C], 12[P],
THR386CG217612[O], 5[P],
THR387OG11264[C], 3[O], 5[S],
ILE388CG1363[O],
ILE388CD1767[O],
HIS389CE1861[P], 7[O],
HIS389CD220615[O], 5[P],
HIS389CG666[O],
HIS389ND1361[P], 2[O],
HIS389NE21865[P], 13[O],
SER405OG12612[N],
PHE408CG11611[N],
PHE408CZ18612[C], 6[N],
PHE408CE229617[C], 12[N],
PHE408CD229617[C], 12[N],
THR410CG230618[C], 12[N],
THR410OG148630[C], 18[N],
MET411SD161613[P], 6[S], 24[N], 37[O], 81[C],
MET411CE160624[N], 6[S], 12[P], 77[C], 41[O],
MET411CG15068[P], 24[N], 6[S], 31[O], 81[C],
ASN413ND2161[N],
SER434OG2665[P], 21[O],
ASP436OD249612[P], 37[O],
ASP436CG6066[C], 42[O], 12[P],
ASP436OD166612[P], 42[O], 12[C],
MET441CE105624[N], 1[P], 68[C], 12[O],
MET441SD93624[N], 58[C], 11[O],
MET441CG43625[C], 6[O], 12[N],
VAL460CG1969[O],
PHE461CZ161[O],
PHE461CD11069[O], 1[P],
PHE461CG2466[P], 18[O],
PHE461CE1565[O],
PHE461CD2666[O],
PHE461CE2666[O],
ASN463CG56612[P], 42[O], 2[C],
ASN463OD163612[P], 42[O], 9[C],
ASN463ND26268[C], 42[O], 12[P],
SER465OG63612[P], 40[O], 11[C],
PHE466CG11466[N], 6[S], 12[P], 53[C], 37[O],
PHE466CE2125616[N], 4[S], 11[P], 61[C], 33[O],
PHE466CZ8366[P], 9[N], 28[O], 40[C],
PHE466CD18265[N], 1[S], 11[P], 31[C], 34[O],
PHE466CE16667[P], 1[N], 25[O], 33[C],
PHE466CD2133613[N], 6[S], 12[P], 62[C], 40[O],
PHE468CD2112629[O], 56[C], 9[P], 6[S], 12[N],
PHE468CE286652[C], 15[O], 12[N], 6[S], 1[P],
PHE468CD19666[S], 6[N], 7[P], 40[C], 37[O],
PHE468CZ6267[N], 6[S], 1[P], 33[C], 15[O],
PHE468CG118652[C], 39[O], 8[N], 6[S], 13[P],
PHE468CE16566[S], 2[N], 5[P], 35[C], 17[O],
ILE469CD1121671[C], 21[O], 21[N], 6[S], 2[P],
ILE469CG1136670[C], 32[O], 16[N], 6[S], 12[P],
ILE469CG27569[O], 53[C], 1[P], 6[N], 6[S],
GLU470OE1969[O],
GLU472OE16269[O], 41[C], 1[P], 5[N], 6[S],
GLU472CG2361[P], 5[S], 5[O], 12[C],
GLU472OE25561[P], 5[N], 5[S], 8[O], 36[C],
GLU472CD52633[C], 8[O], 5[N], 5[S], 1[P],
VAL483CG110610[C],
PHE484CE1561[P], 4[O],
PHE484CE21063[C], 5[O], 2[P],
PHE484CG161[O],
PHE484CD1161[O],
PHE484CZ965[O], 2[C], 2[P],
PHE484CD2461[P], 3[O],
LEU485CD2963[P], 6[O],
LEU485CD1464[O],
LEU485CG363[O],
ILE530CD12766[P], 21[O],
ILE530CG11765[P], 12[O],
ASN532OD1363[O],
PRO535CD969[O],
PRO535CG969[O],
Total = 95



Download csv file of statistical distribution of contacts