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 :C2_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 C2_S1
Complex: XAM_B_6(4URM) / Model_98(4URM/B) = [10.1] Download2019.8024.72MTEEIKNLQAQDYDASQIQVLEGLEAVRMRPGMYIGSTSKEGLHHLVWEIVDNSIDEALAGFASHIQVFIEPDDSITVVDDGRGIPVDIQEKTGRPAVETVFTVLHAGGKFGGGGYKVSGGLHGVGSSVVNALSTQLDVHVHKNGKIHYQEYRRGHVVADLEIVGDTDKTGTTVHFTPDPKIFTETTIFDFDKLNKRIQELAFLNRGLQISITDKRQGLEQTKHYHYEGGIASYVEYINENKDVIFDTPIYTDGEMDDITVEVAMQYTTGYHENVMSFANNIHTHEGGTHEQGFRTALTRVINDYARKNKLLKDNEDNLTGEDVREGLTAVISVKHPNPQFEGQTKTKLGNSEVVKITNRLFSEAFSDFLMENPQIAKRIVEKGILAAKARVAAKRAREVTRKKSGLEISNLPGKLADCSSNNPAETELFIVEGDSAGGSAKSGRNREFQAILPIRGKILNVEKASMDKILANEEIRSLFTAMGTGFGAEFDVSKARYQKLVLMTDADVDGAHIRTLLLTLIYRYMKPILEAGYVYIAQPPIYGVKVGSEIKEYIQPGADQEIKLQEALARYSEGRTKPTIQRYKGLGEMDDHQLWETTMDPEHRLMARVSVDDAAEADKIFDMLMGDRVEPRREFIEENAVYSTLDV
Complex: 920_A_2(4KSG) / Model_20(4KSG/A) = [8.4] Download625.2517.23MTEEIKNLQAQDYDASQIQVLEGLEAVRMRPGMYIGSTSKEGLHHLVWEIVDNSIDEALAGFASHIQVFIEPDDSITVVDDGRGIPVDIQEKTGRPAVETVFTVLHAGGKFGGGGYKVSGGLHGVGSSVVNALSTQLDVHVHKNGKIHYQEYRRGHVVADLEIVGDTDKTGTTVHFTPDPKIFTETTIFDFDKLNKRIQELAFLNRGLQISITDKRQGLEQTKHYHYEGGIASYVEYINENKDVIFDTPIYTDGEMDDITVEVAMQYTTGYHENVMSFANNIHTHEGGTHEQGFRTALTRVINDYARKNKLLKDNEDNLTGEDVREGLTAVISVKHPNPQFEGQTKTKLGNSEVVKITNRLFSEAFSDFLMENPQIAKRIVEKGILAAKARVAAKRAREVTRKKSGLEISNLPGKLADCSSNNPAETELFIVEGDSAGGSAKSGRNREFQAILPIRGKILNVEKASMDKILANEEIRSLFTAMGTGFGAEFDVSKARYQKLVLMTDADVDGAHIRTLLLTLIYRYMKPILEAGYVYIAQPPIYGVKVGSEIKEYIQPGADQEIKLQEALARYSEGRTKPTIQRYKGLGEMDDHQLWETTMDPEHRLMARVSVDDAAEADKIFDMLMGDRVEPRREFIEENAVYSTLDV
Complex: DOO_A_2(4K4O) / Model_19(4K4O/A) = [8.0] Download745.4716.68MTEEIKNLQAQDYDASQIQVLEGLEAVRMRPGMYIGSTSKEGLHHLVWEIVDNSIDEALAGFASHIQVFIEPDDSITVVDDGRGIPVDIQEKTGRPAVETVFTVLHAGGKFGGGGYKVSGGLHGVGSSVVNALSTQLDVHVHKNGKIHYQEYRRGHVVADLEIVGDTDKTGTTVHFTPDPKIFTETTIFDFDKLNKRIQELAFLNRGLQISITDKRQGLEQTKHYHYEGGIASYVEYINENKDVIFDTPIYTDGEMDDITVEVAMQYTTGYHENVMSFANNIHTHEGGTHEQGFRTALTRVINDYARKNKLLKDNEDNLTGEDVREGLTAVISVKHPNPQFEGQTKTKLGNSEVVKITNRLFSEAFSDFLMENPQIAKRIVEKGILAAKARVAAKRAREVTRKKSGLEISNLPGKLADCSSNNPAETELFIVEGDSAGGSAKSGRNREFQAILPIRGKILNVEKASMDKILANEEIRSLFTAMGTGFGAEFDVSKARYQKLVLMTDADVDGAHIRTLLLTLIYRYMKPILEAGYVYIAQPPIYGVKVGSEIKEYIQPGADQEIKLQEALARYSEGRTKPTIQRYKGLGEMDDHQLWETTMDPEHRLMARVSVDDAAEADKIFDMLMGDRVEPRREFIEENAVYSTLDV
Complex: 1A0_A_2(4HXW) / Model_18(4HXW/A) = [7.4] Download828.7219.24MTEEIKNLQAQDYDASQIQVLEGLEAVRMRPGMYIGSTSKEGLHHLVWEIVDNSIDEALAGFASHIQVFIEPDDSITVVDDGRGIPVDIQEKTGRPAVETVFTVLHAGGKFGGGGYKVSGGLHGVGSSVVNALSTQLDVHVHKNGKIHYQEYRRGHVVADLEIVGDTDKTGTTVHFTPDPKIFTETTIFDFDKLNKRIQELAFLNRGLQISITDKRQGLEQTKHYHYEGGIASYVEYINENKDVIFDTPIYTDGEMDDITVEVAMQYTTGYHENVMSFANNIHTHEGGTHEQGFRTALTRVINDYARKNKLLKDNEDNLTGEDVREGLTAVISVKHPNPQFEGQTKTKLGNSEVVKITNRLFSEAFSDFLMENPQIAKRIVEKGILAAKARVAAKRAREVTRKKSGLEISNLPGKLADCSSNNPAETELFIVEGDSAGGSAKSGRNREFQAILPIRGKILNVEKASMDKILANEEIRSLFTAMGTGFGAEFDVSKARYQKLVLMTDADVDGAHIRTLLLTLIYRYMKPILEAGYVYIAQPPIYGVKVGSEIKEYIQPGADQEIKLQEALARYSEGRTKPTIQRYKGLGEMDDHQLWETTMDPEHRLMARVSVDDAAEADKIFDMLMGDRVEPRREFIEENAVYSTLDV
Complex: ADP_A_2(4PRV) / Model_12(4PRV/A) = [7.4] Download801.4917.62MTEEIKNLQAQDYDASQIQVLEGLEAVRMRPGMYIGSTSKEGLHHLVWEIVDNSIDEALAGFASHIQVFIEPDDSITVVDDGRGIPVDIQEKTGRPAVETVFTVLHAGGKFGGGGYKVSGGLHGVGSSVVNALSTQLDVHVHKNGKIHYQEYRRGHVVADLEIVGDTDKTGTTVHFTPDPKIFTETTIFDFDKLNKRIQELAFLNRGLQISITDKRQGLEQTKHYHYEGGIASYVEYINENKDVIFDTPIYTDGEMDDITVEVAMQYTTGYHENVMSFANNIHTHEGGTHEQGFRTALTRVINDYARKNKLLKDNEDNLTGEDVREGLTAVISVKHPNPQFEGQTKTKLGNSEVVKITNRLFSEAFSDFLMENPQIAKRIVEKGILAAKARVAAKRAREVTRKKSGLEISNLPGKLADCSSNNPAETELFIVEGDSAGGSAKSGRNREFQAILPIRGKILNVEKASMDKILANEEIRSLFTAMGTGFGAEFDVSKARYQKLVLMTDADVDGAHIRTLLLTLIYRYMKPILEAGYVYIAQPPIYGVKVGSEIKEYIQPGADQEIKLQEALARYSEGRTKPTIQRYKGLGEMDDHQLWETTMDPEHRLMARVSVDDAAEADKIFDMLMGDRVEPRREFIEENAVYSTLDV
Consensus
[pKd Mean = 8.26]
-1004
(s=512)
19
(s=2)
MTEEIKNLQAQDYDASQIQVLEGLEAVRMRPGMYIGSTSKEGLHHLVWEIVDNSIDEALAGFASHIQVFIEPDDSITVVDDGRGIPVDIQEKTGRPAVETVFTVLHAGGKFGGGGYKVSGGLHGVGSSVVNALSTQLDVHVHKNGKIHYQEYRRGHVVADLEIVGDTDKTGTTVHFTPDPKIFTETTIFDFDKLNKRIQELAFLNRGLQISITDKRQGLEQTKHYHYEGGIASYVEYINENKDVIFDTPIYTDGEMDDITVEVAMQYTTGYHENVMSFANNIHTHEGGTHEQGFRTALTRVINDYARKNKLLKDNEDNLTGEDVREGLTAVISVKHPNPQFEGQTKTKLGNSEVVKITNRLFSEAFSDFLMENPQIAKRIVEKGILAAKARVAAKRAREVTRKKSGLEISNLPGKLADCSSNNPAETELFIVEGDSAGGSAKSGRNREFQAILPIRGKILNVEKASMDKILANEEIRSLFTAMGTGFGAEFDVSKARYQKLVLMTDADVDGAHIRTLLLTLIYRYMKPILEAGYVYIAQPPIYGVKVGSEIKEYIQPGADQEIKLQEALARYSEGRTKPTIQRYKGLGEMDDHQLWETTMDPEHRLMARVSVDDAAEADKIFDMLMGDRVEPRREFIEENAVYSTLDV



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]
HIS45NE2171[O],
HIS45CE1171[O],
HIS45CD2171[O],
GLU49CG772[P], 4[O],
GLU49OE1871[N], 6[O], 1[P],
GLU49OE22171[C], 1[N], 13[O], 5[P],
GLU49CD1573[P], 1[N], 11[O],
ILE50CD14072[F], 27[C], 7[N], 2[O],
ILE50CG13072[F], 2[O], 5[N], 19[C],
ILE50CG25072[F], 1[O], 35[C], 11[N],
VAL51CG2775[C], 2[N],
ASP52OD1171[O],
ASP52CG471[P], 1[N], 2[O],
ASP52OD2471[N], 2[O], 1[P],
ASN53ND214875[P], 28[O], 82[C], 29[N], 2[F],
ASN53OD116275[P], 31[O], 92[C], 31[N], 2[F],
ASN53CG15972[F], 31[O], 89[C], 31[N], 5[P],
SER54OG8375[O], 19[N], 55[C], 1[S], 2[F],
ASP56OD165731[C], 12[N], 17[O], 5[P],
ASP56OD23771[P], 9[O], 5[N], 22[C],
ASP56CG5573[P], 6[N], 33[C], 13[O],
GLU57CD135715[O], 85[C], 34[N], 1[S],
GLU57CG128736[N], 78[C], 13[O], 1[S],
GLU57OE211571[S], 13[O], 69[C], 32[N],
GLU57OE115271[S], 35[N], 95[C], 21[O],
PHE62CG3571[S], 5[O], 5[N], 24[C],
PHE62CD15171[S], 7[N], 35[C], 8[O],
PHE62CE14971[S], 8[N], 33[C], 7[O],
PHE62CD21479[C], 2[N], 3[O],
PHE62CE21573[O], 9[C], 3[N],
PHE62CZ3375[O], 24[C], 4[N],
ILE66CD1472[C], 2[N],
ILE66CG2973[N], 6[C],
ILE66CG1874[N], 4[C],
THR77CG2272[C],
VAL78CG215712[C], 2[N],
VAL78CG133721[C], 9[N], 2[F],
VAL79CG1672[N], 4[C],
VAL79CG2672[N], 4[C],
ASP80OD19271[S], 2[F], 25[N], 58[C], 6[O],
ASP80CG8271[S], 7[O], 51[C], 22[N],
ASP80OD29771[S], 10[O], 24[N], 61[C],
ARG83CZ87714[O], 19[N], 53[C], 1[S],
ARG83CG6771[S], 10[O], 18[N], 38[C],
ARG83NE9071[S], 56[C], 19[N], 14[O],
ARG83CD72718[N], 43[C], 10[O], 1[S],
ILE85CG2177735[N], 118[C], 19[O], 2[F], 1[S],
ILE85CD116172[P], 21[O], 103[C], 30[N], 1[S], 2[F],
ILE85CG1174720[O], 35[N], 114[C], 2[F], 1[S],
PRO86CD17371[S], 30[N], 119[C], 22[O],
PRO86CG139723[N], 97[C], 18[O], 1[S],
VAL87CG2171[C],
ASP88CG1372[O], 11[C],
ASP88OD21372[O], 11[C],
ASP88OD11771[N], 13[C], 3[O],
GLN90CD3273[O], 28[C], 1[N],
GLN90NE23571[N], 31[C], 3[O],
GLN90OE13173[O], 27[C], 1[N],
GLN90CG2871[N], 24[C], 3[O],
LYS92CE2075[O], 14[C], 1[N],
LYS92CG1272[O], 1[N], 9[C],
LYS92CD1874[O], 13[C], 1[N],
LYS92NZ2776[O], 20[C], 1[N],
THR93OG1972[O], 7[C],
THR93CG21473[O], 10[C], 1[N],
VAL98CG1472[O], 2[C],
VAL98CG23572[F], 2[O], 23[C], 5[N],
THR100CG22573[O], 21[C], 1[N],
THR100OG118715[C], 1[N], 2[O],
VAL101CG213972[F], 3[P], 24[O], 16[N], 92[C],
VAL101CG114372[F], 90[C], 20[N], 25[O], 4[P],
PHE102CG2272[F], 4[O], 14[C],
PHE102CE184715[N], 55[C], 9[O], 1[P], 2[F],
PHE102CD22572[F], 20[C], 1[N], 1[O],
PHE102CD15379[O], 4[N], 34[C], 2[P], 2[F],
PHE102CZ79755[C], 16[N], 4[O], 2[F],
PHE102CE25372[F], 10[N], 39[C], 1[O],
VAL104CG21371[O], 1[N], 11[C],
VAL104CG12175[O], 1[N], 15[C],
LEU105CG472[C], 1[N], 1[O],
LEU105CD2272[O],
HIS106NE2871[N], 4[C], 3[O],
HIS106CG1171[N], 5[C], 5[O],
HIS106CE1772[C], 1[N], 4[O],
HIS106ND11377[O], 1[N], 4[C], 1[P],
HIS106CD21075[C], 1[N], 4[O],
LYS110NZ6075[P], 24[O], 11[N], 20[C],
LYS110CE60710[N], 22[C], 23[O], 5[P],
LYS110CD5975[P], 26[O], 8[N], 20[C],
LYS110CG50722[O], 19[C], 4[N], 5[P],
PHE111CE21472[P], 1[N], 3[C], 8[O],
PHE111CZ19711[O], 3[C], 2[N], 3[P],
PHE111CD11574[C], 1[N], 8[O], 2[P],
PHE111CG1171[P], 7[O], 1[N], 2[C],
PHE111CE12073[P], 2[N], 4[C], 11[O],
PHE111CD21072[P], 1[N], 1[C], 6[O],
TYR116CZ2271[P], 5[N], 10[C], 6[O],
TYR116CD11771[P], 5[O], 3[N], 8[C],
TYR116CD21373[O], 7[C], 3[N],
TYR116CE12171[P], 6[O], 4[N], 10[C],
TYR116CE21874[O], 5[N], 9[C],
TYR116CG1175[C], 2[N], 4[O],
SER119OG671[P], 1[C], 4[O],
LEU122CD21473[P], 10[O], 1[N],
LEU122CG1278[O], 1[N], 3[P],
LEU122CD1671[P], 4[O], 1[N],
HIS123NE2674[O], 1[N], 1[P],
HIS123CD2973[P], 1[N], 5[O],
HIS123ND11173[P], 7[O], 1[N],
HIS123CG1371[N], 9[O], 3[P],
HIS123CE1671[P], 1[N], 4[O],
VAL125CG12275[P], 3[N], 2[C], 12[O],
VAL125CG22075[P], 1[N], 14[O],
SER127OG118723[O], 16[N], 70[C], 5[P], 2[F],
SER128OG2075[P], 11[O], 4[C],
VAL129CG2772[P], 5[O],
VAL130CG1372[F],
VAL130CG2774[O], 2[F],
LEU137CD2775[C], 2[F],
LEU137CD1775[C], 2[F],
LEU137CG272[F],
VAL139CG1272[F],
VAL139CG24371[O], 32[C], 7[N], 2[F],
VAL141CG12471[S], 3[O], 12[C], 8[N],
VAL141CG244715[N], 27[C], 1[O], 1[S],
LYS143CD3171[S], 8[O], 19[C], 3[N],
LYS143CG1073[N], 5[C], 2[O],
LYS143NZ67714[N], 44[C], 8[O], 1[S],
LYS143CE4571[S], 8[O], 6[N], 30[C],
ASN144OD1171[C],
THR172CG210072[F], 1[S], 7[O], 27[N], 61[C],
THR172OG1124729[N], 81[C], 10[O], 1[S], 2[F],
THR173CG2674[C], 2[N],
THR173OG1674[C], 2[N],
VAL174CG26572[F], 3[O], 15[N], 44[C],
VAL174CG13275[N], 24[C], 2[F],
GLN344NE2775[O], 2[P],
GLN344CD171[O],
LYS346CD171[O],
LYS346NZ775[O], 2[P],
LYS346CE372[O], 1[P],
Total = 141



Download csv file of statistical distribution of contacts