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 :C3_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 C3_S1
Complex: 920_A_2(4KSG) / Model_20(4KSG/A) = [8.4] Download1131.0717.23MTEERSLVERAKEYDASQIQVLEGLEAVRKRPGMYIGSTSSEGLHHLVWEIVDNSIDEVLAGFATKIHVIIEKDNSITVIDDGRGIPVDIQAKTGRPAVETVFTVLHAGGKFGGGGYKVSGGLHGVGSSVVNALSTQLDVKVYKEGNVYYQEYRRGAVVDDLKIIEQTDRHGTTVHFTPDPEIFTETTEFDFSKLATRIRELAFLNRGMRISIEDKREEEPVINEYHYDGGIKSYVEYLNANKTVIFPEPVYLEGEQQDIAVEVSMQYTDGYHSNIMSFANNIHTYEGGTHESGFKTALTRVINDYARKQKLMKENDDNLTGEDVREGLTAVISIKHPDPQFEGQTKTKLGNSEVRTVTDRLFSEHFMKFLLENPSVGRQIVEKGLLASRARLAAKRAREVTRRKGALEISNLPGKLADCSSNDPEKCELFIVEGDSAGGSAKQGRNREFQAILPIRGKILNVEKASMDKILANEEIRSLFTAMGTGFGEDFDVSKARYHKLVIMTDADVDGAHIRTLLLTLFYRYMRPIVEAGYVYIAQPPLYGVKQGKNITYVQPGKNAEEELKQVVASLPASPKPSVQRYKGLGEMDDHQLWETTMDPSNRMMARVSVDDAIAADQIFEMLMGDRVEPRRAFIEENAHYVKNLDI
Complex: ANP_A_6(1EI1) / Model_15(1EI1/A) = [8.0] Download868.7016.79MTEERSLVERAKEYDASQIQVLEGLEAVRKRPGMYIGSTSSEGLHHLVWEIVDNSIDEVLAGFATKIHVIIEKDNSITVIDDGRGIPVDIQAKTGRPAVETVFTVLHAGGKFGGGGYKVSGGLHGVGSSVVNALSTQLDVKVYKEGNVYYQEYRRGAVVDDLKIIEQTDRHGTTVHFTPDPEIFTETTEFDFSKLATRIRELAFLNRGMRISIEDKREEEPVINEYHYDGGIKSYVEYLNANKTVIFPEPVYLEGEQQDIAVEVSMQYTDGYHSNIMSFANNIHTYEGGTHESGFKTALTRVINDYARKQKLMKENDDNLTGEDVREGLTAVISIKHPDPQFEGQTKTKLGNSEVRTVTDRLFSEHFMKFLLENPSVGRQIVEKGLLASRARLAAKRAREVTRRKGALEISNLPGKLADCSSNDPEKCELFIVEGDSAGGSAKQGRNREFQAILPIRGKILNVEKASMDKILANEEIRSLFTAMGTGFGEDFDVSKARYHKLVIMTDADVDGAHIRTLLLTLFYRYMRPIVEAGYVYIAQPPLYGVKQGKNITYVQPGKNAEEELKQVVASLPASPKPSVQRYKGLGEMDDHQLWETTMDPSNRMMARVSVDDAIAADQIFEMLMGDRVEPRRAFIEENAHYVKNLDI
Complex: DOO_A_2(4K4O) / Model_19(4K4O/A) = [8.0] Download730.0416.68MTEERSLVERAKEYDASQIQVLEGLEAVRKRPGMYIGSTSSEGLHHLVWEIVDNSIDEVLAGFATKIHVIIEKDNSITVIDDGRGIPVDIQAKTGRPAVETVFTVLHAGGKFGGGGYKVSGGLHGVGSSVVNALSTQLDVKVYKEGNVYYQEYRRGAVVDDLKIIEQTDRHGTTVHFTPDPEIFTETTEFDFSKLATRIRELAFLNRGMRISIEDKREEEPVINEYHYDGGIKSYVEYLNANKTVIFPEPVYLEGEQQDIAVEVSMQYTDGYHSNIMSFANNIHTYEGGTHESGFKTALTRVINDYARKQKLMKENDDNLTGEDVREGLTAVISIKHPDPQFEGQTKTKLGNSEVRTVTDRLFSEHFMKFLLENPSVGRQIVEKGLLASRARLAAKRAREVTRRKGALEISNLPGKLADCSSNDPEKCELFIVEGDSAGGSAKQGRNREFQAILPIRGKILNVEKASMDKILANEEIRSLFTAMGTGFGEDFDVSKARYHKLVIMTDADVDGAHIRTLLLTLFYRYMRPIVEAGYVYIAQPPLYGVKQGKNITYVQPGKNAEEELKQVVASLPASPKPSVQRYKGLGEMDDHQLWETTMDPSNRMMARVSVDDAIAADQIFEMLMGDRVEPRRAFIEENAHYVKNLDI
Complex: XAM_C_7(4URM) / Model_97(4URM/C) = [7.9] Download1872.0020.63MTEERSLVERAKEYDASQIQVLEGLEAVRKRPGMYIGSTSSEGLHHLVWEIVDNSIDEVLAGFATKIHVIIEKDNSITVIDDGRGIPVDIQAKTGRPAVETVFTVLHAGGKFGGGGYKVSGGLHGVGSSVVNALSTQLDVKVYKEGNVYYQEYRRGAVVDDLKIIEQTDRHGTTVHFTPDPEIFTETTEFDFSKLATRIRELAFLNRGMRISIEDKREEEPVINEYHYDGGIKSYVEYLNANKTVIFPEPVYLEGEQQDIAVEVSMQYTDGYHSNIMSFANNIHTYEGGTHESGFKTALTRVINDYARKQKLMKENDDNLTGEDVREGLTAVISIKHPDPQFEGQTKTKLGNSEVRTVTDRLFSEHFMKFLLENPSVGRQIVEKGLLASRARLAAKRAREVTRRKGALEISNLPGKLADCSSNDPEKCELFIVEGDSAGGSAKQGRNREFQAILPIRGKILNVEKASMDKILANEEIRSLFTAMGTGFGEDFDVSKARYHKLVIMTDADVDGAHIRTLLLTLFYRYMRPIVEAGYVYIAQPPLYGVKQGKNITYVQPGKNAEEELKQVVASLPASPKPSVQRYKGLGEMDDHQLWETTMDPSNRMMARVSVDDAIAADQIFEMLMGDRVEPRRAFIEENAHYVKNLDI
Complex: ADP_A_2(4PRX) / Model_13(4PRX/A) = [7.8] Download897.3716.40MTEERSLVERAKEYDASQIQVLEGLEAVRKRPGMYIGSTSSEGLHHLVWEIVDNSIDEVLAGFATKIHVIIEKDNSITVIDDGRGIPVDIQAKTGRPAVETVFTVLHAGGKFGGGGYKVSGGLHGVGSSVVNALSTQLDVKVYKEGNVYYQEYRRGAVVDDLKIIEQTDRHGTTVHFTPDPEIFTETTEFDFSKLATRIRELAFLNRGMRISIEDKREEEPVINEYHYDGGIKSYVEYLNANKTVIFPEPVYLEGEQQDIAVEVSMQYTDGYHSNIMSFANNIHTYEGGTHESGFKTALTRVINDYARKQKLMKENDDNLTGEDVREGLTAVISIKHPDPQFEGQTKTKLGNSEVRTVTDRLFSEHFMKFLLENPSVGRQIVEKGLLASRARLAAKRAREVTRRKGALEISNLPGKLADCSSNDPEKCELFIVEGDSAGGSAKQGRNREFQAILPIRGKILNVEKASMDKILANEEIRSLFTAMGTGFGEDFDVSKARYHKLVIMTDADVDGAHIRTLLLTLFYRYMRPIVEAGYVYIAQPPLYGVKQGKNITYVQPGKNAEEELKQVVASLPASPKPSVQRYKGLGEMDDHQLWETTMDPSNRMMARVSVDDAIAADQIFEMLMGDRVEPRRAFIEENAHYVKNLDI
Consensus
[pKd Mean = 8.02]
-1099
(s=407)
17
(s=1)
MTEERSLVERAKEYDASQIQVLEGLEAVRKRPGMYIGSTSSEGLHHLVWEIVDNSIDEVLAGFATKIHVIIEKDNSITVIDDGRGIPVDIQAKTGRPAVETVFTVLHAGGKFGGGGYKVSGGLHGVGSSVVNALSTQLDVKVYKEGNVYYQEYRRGAVVDDLKIIEQTDRHGTTVHFTPDPEIFTETTEFDFSKLATRIRELAFLNRGMRISIEDKREEEPVINEYHYDGGIKSYVEYLNANKTVIFPEPVYLEGEQQDIAVEVSMQYTDGYHSNIMSFANNIHTYEGGTHESGFKTALTRVINDYARKQKLMKENDDNLTGEDVREGLTAVISIKHPDPQFEGQTKTKLGNSEVRTVTDRLFSEHFMKFLLENPSVGRQIVEKGLLASRARLAAKRAREVTRRKGALEISNLPGKLADCSSNDPEKCELFIVEGDSAGGSAKQGRNREFQAILPIRGKILNVEKASMDKILANEEIRSLFTAMGTGFGEDFDVSKARYHKLVIMTDADVDGAHIRTLLLTLFYRYMRPIVEAGYVYIAQPPLYGVKQGKNITYVQPGKNAEEELKQVVASLPASPKPSVQRYKGLGEMDDHQLWETTMDPSNRMMARVSVDDAIAADQIFEMLMGDRVEPRRAFIEENAHYVKNLDI



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]
HIS46NE2171[O],
HIS46CE1171[O],
HIS46CD2171[O],
GLU50OE1876[O], 1[P], 1[N],
GLU50OE22175[P], 1[C], 13[O], 1[N],
GLU50CD1671[N], 11[O], 4[P],
GLU50CG774[O], 2[P],
ILE51CD14172[O], 28[C], 7[N], 2[F],
ILE51CG13072[O], 20[C], 2[F], 5[N],
ILE51CG250711[N], 2[F], 35[C], 1[O],
VAL52CG2772[N], 5[C],
ASP53CG472[O], 1[P], 1[N],
ASP53OD1171[O],
ASP53OD2471[N], 1[P], 2[O],
ASN54OD1160731[O], 90[C], 5[P], 2[F], 31[N],
ASN54CG15672[F], 31[N], 5[P], 88[C], 29[O],
ASN54ND2144779[C], 5[P], 27[O], 29[N], 2[F],
SER55OG82754[C], 5[O], 19[N], 2[F], 1[S],
ASP57OD149710[N], 11[O], 25[C], 3[P],
ASP57OD24677[N], 3[P], 22[C], 14[O],
ASP57CG52731[C], 3[P], 12[O], 6[N],
GLU58OE1153795[C], 21[O], 1[S], 35[N],
GLU58OE2118772[C], 13[O], 1[S], 32[N],
GLU58CG131713[O], 80[C], 36[N], 1[S],
GLU58CD137787[C], 15[O], 1[S], 34[N],
VAL59CG2171[O],
PHE63CD21573[O], 10[C], 2[N],
PHE63CD15077[N], 1[S], 7[O], 35[C],
PHE63CE216710[C], 3[O], 3[N],
PHE63CE149733[C], 7[O], 1[S], 8[N],
PHE63CZ3375[O], 24[C], 4[N],
PHE63CG36724[C], 6[O], 1[S], 5[N],
ILE67CD1472[C], 2[N],
ILE67CG2775[C], 2[N],
ILE67CG1773[N], 4[C],
THR78CG2272[C],
VAL79CG13172[F], 9[N], 19[C],
VAL79CG21372[N], 11[C],
ILE80CG2672[N], 4[C],
ILE80CG1674[C], 2[N],
ASP81OD296761[C], 9[O], 24[N], 1[S],
ASP81OD19377[O], 58[C], 1[S], 2[F], 25[N],
ASP81CG82751[C], 7[O], 1[S], 22[N],
ARG84CD7271[S], 18[N], 10[O], 43[C],
ARG84NE8971[S], 19[N], 56[C], 13[O],
ARG84CG68710[O], 39[C], 1[S], 18[N],
ARG84CZ87719[N], 1[S], 14[O], 53[C],
ILE86CD11627105[C], 1[P], 21[O], 1[S], 2[F], 30[N],
ILE86CG21757116[C], 19[O], 35[N], 1[S], 2[F],
ILE86CG1173735[N], 1[S], 2[F], 114[C], 19[O],
PRO87CD173730[N], 1[S], 119[C], 22[O],
PRO87CG13971[S], 23[N], 98[C], 17[O],
VAL88CG2171[C],
ASP89OD12274[O], 17[C], 1[N],
ASP89OD215713[C], 2[O],
ASP89CG1472[O], 12[C],
GLN91CD3373[O], 29[C], 1[N],
GLN91OE13271[N], 28[C], 3[O],
GLN91CG2773[O], 23[C], 1[N],
GLN91NE23971[N], 33[C], 5[O],
LYS93CE20715[C], 4[O], 1[N],
LYS93CD22717[C], 4[O], 1[N],
LYS93NZ2671[N], 20[C], 5[O],
LYS93CG1572[O], 12[C], 1[N],
THR94OG11171[N], 8[C], 2[O],
THR94CG2471[O], 3[C],
VAL99CG229721[C], 1[O], 5[N], 2[F],
VAL99CG1372[C], 1[O],
THR101CG22371[N], 19[C], 3[O],
THR101OG11672[O], 14[C],
VAL102CG2139716[N], 2[F], 3[P], 92[C], 24[O],
VAL102CG114172[F], 20[N], 88[C], 4[P], 25[O],
PHE103CD15372[P], 34[C], 9[O], 2[F], 4[N],
PHE103CG2274[O], 15[C], 2[F],
PHE103CZ7972[F], 15[N], 56[C], 4[O],
PHE103CE253710[N], 2[F], 1[O], 39[C],
PHE103CD22572[F], 1[N], 1[O], 20[C],
PHE103CE18472[P], 53[C], 10[O], 15[N], 2[F],
THR104OG1171[C],
VAL105CG11971[N], 15[C], 3[O],
VAL105CG221715[C], 5[O], 1[N],
LEU106CG171[O],
LEU106CD2272[O],
HIS107CD2971[N], 3[O], 5[C],
HIS107CE1873[C], 4[O], 1[N],
HIS107NE2874[C], 3[O], 1[N],
HIS107ND11477[O], 1[P], 5[C], 1[N],
HIS107CG1271[N], 5[O], 6[C],
LYS111CG3974[N], 18[O], 12[C], 5[P],
LYS111CD5077[N], 22[O], 16[C], 5[P],
LYS111CE5478[N], 21[O], 20[C], 5[P],
LYS111NZ58720[C], 5[P], 22[O], 11[N],
PHE112CE114710[O], 3[P], 1[N],
PHE112CD2772[P], 5[O],
PHE112CG671[P], 5[O],
PHE112CE21478[O], 4[C], 2[P],
PHE112CD1872[P], 6[O],
PHE112CZ18712[O], 3[P], 2[C], 1[N],
TYR117CD224712[C], 6[O], 6[N],
TYR117CG20710[C], 7[O], 3[N],
TYR117CE236718[C], 8[O], 10[N],
TYR117CD131710[O], 2[P], 15[C], 4[N],
TYR117CE14278[N], 12[O], 20[C], 2[P],
TYR117CZ43710[N], 11[O], 20[C], 2[P],
SER120OG1371[N], 8[O], 2[C], 2[P],
LEU123CD1671[N], 4[O], 1[P],
LEU123CG1076[O], 3[P], 1[N],
LEU123CD21071[N], 7[O], 2[P],
HIS124ND11171[N], 3[P], 7[O],
HIS124CE1671[N], 1[P], 4[O],
HIS124CD2871[N], 2[P], 5[O],
HIS124CG1273[P], 8[O], 1[N],
HIS124NE2671[N], 4[O], 1[P],
VAL126CG12172[N], 5[P], 2[C], 12[O],
VAL126CG219713[O], 5[P], 1[N],
SER128OG117770[C], 5[P], 23[O], 2[F], 15[N],
SER129OG19711[O], 3[C], 5[P],
VAL130CG2872[P], 6[O],
VAL131CG2774[O], 2[F],
VAL131CG1272[F],
LEU138CG272[F],
LEU138CD2772[F], 5[C],
LEU138CD1772[F], 5[C],
VAL140CG1272[F],
VAL140CG24172[F], 7[N], 1[O], 30[C],
VAL142CG248715[N], 1[S], 31[C], 1[O],
VAL142CG12371[S], 7[N], 12[C], 3[O],
LYS144CD32720[C], 8[O], 1[S], 3[N],
LYS144CG1274[O], 5[C], 3[N],
LYS144NZ6871[S], 14[N], 45[C], 8[O],
LYS144CE4871[S], 6[N], 33[C], 8[O],
GLU145OE2272[C],
THR173CG2101727[N], 2[F], 1[S], 7[O], 62[C],
THR173OG1124781[C], 10[O], 29[N], 2[F], 1[S],
THR174OG1672[N], 4[C],
THR174CG2672[N], 4[C],
VAL175CG26573[O], 44[C], 2[F], 15[N],
VAL175CG13272[F], 5[N], 24[C],
ILE283CG1272[O],
ILE283CD1471[N], 1[P], 2[O],
PHE342CE1171[O],
PHE342CD1171[O],
GLN345CG471[P], 3[O],
GLN345CD573[O], 1[P], 1[N],
GLN345OE11173[P], 7[O], 1[N],
GLN345NE2571[N], 3[O], 1[P],
LYS347CG473[O], 1[P],
LYS347NZ1473[P], 10[O], 1[N],
LYS347CE1072[P], 7[O], 1[N],
LYS347CD571[N], 3[O], 1[P],
Total = 150



Download csv file of statistical distribution of contacts