Binding Site Information :
Doc...
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: ATP_B_2(1NGH) / Model_56(1NGH/A) = [9.2] Download893.423.46MSKIIGIDLGTTNSAVAVLEGNEAKIIANPEGNRTTPSVVSFKNGEIQVGEVAKRQAVTNPNTISSIKRHIGEAGYKVDVEGKSYTPQEISAMILQYIKGFAEDYLGEKVEKAVITVPAYFNDAQRQATKDAGKIAGLEVERIVNEPTAAALAYGLDKTDRDEKILVFDLGGGTFDVSILELGDGVFDVLSTAGDNHLGGDDFDNKIIDYMVAEFKKENSIDLSQDKMALQRLKDAAEKAKKDLSGVSSTQISLPFITAGESGPLHLEMTLTRAKFDELTADLVERTKVPVRQALKDAGLSQSEIDEVILVGGSTRIPAVVEAVRKETGKEPNKSVNPDEVVAMGAAIQGGVITGDVKDVVLLDVTPLSLGIETMGGVFTKLIDRNTTIPTSKSQVFSTAADNQPAVDIHVLQGERPMAADNKTLGRFQLTDIPAAPRGIPQIEVTFDIDKNGIVNVSAKDLGTQKEQKITIKSSSGLTDEEIERMVKDAEANAEADKARKEEVDLRNDVDALLFSVDKTLKELEGKVDEEEVKKAETARDELKAAVEANNIEEMKTKRDALNEIVQNLTVKLYEQAAQQQAQENPEAAQGGADDVVDADFEEVDGDDK
Complex: ANP_A_3(1NGJ) / Model_39(1NGJ/A) = [8.7] Download916.455.37MSKIIGIDLGTTNSAVAVLEGNEAKIIANPEGNRTTPSVVSFKNGEIQVGEVAKRQAVTNPNTISSIKRHIGEAGYKVDVEGKSYTPQEISAMILQYIKGFAEDYLGEKVEKAVITVPAYFNDAQRQATKDAGKIAGLEVERIVNEPTAAALAYGLDKTDRDEKILVFDLGGGTFDVSILELGDGVFDVLSTAGDNHLGGDDFDNKIIDYMVAEFKKENSIDLSQDKMALQRLKDAAEKAKKDLSGVSSTQISLPFITAGESGPLHLEMTLTRAKFDELTADLVERTKVPVRQALKDAGLSQSEIDEVILVGGSTRIPAVVEAVRKETGKEPNKSVNPDEVVAMGAAIQGGVITGDVKDVVLLDVTPLSLGIETMGGVFTKLIDRNTTIPTSKSQVFSTAADNQPAVDIHVLQGERPMAADNKTLGRFQLTDIPAAPRGIPQIEVTFDIDKNGIVNVSAKDLGTQKEQKITIKSSSGLTDEEIERMVKDAEANAEADKARKEEVDLRNDVDALLFSVDKTLKELEGKVDEEEVKKAETARDELKAAVEANNIEEMKTKRDALNEIVQNLTVKLYEQAAQQQAQENPEAAQGGADDVVDADFEEVDGDDK
Complex: ADP_A_2(2V7Y) / Model_1(2V7Y/A) = [8.0] Download1104.220.06MSKIIGIDLGTTNSAVAVLEGNEAKIIANPEGNRTTPSVVSFKNGEIQVGEVAKRQAVTNPNTISSIKRHIGEAGYKVDVEGKSYTPQEISAMILQYIKGFAEDYLGEKVEKAVITVPAYFNDAQRQATKDAGKIAGLEVERIVNEPTAAALAYGLDKTDRDEKILVFDLGGGTFDVSILELGDGVFDVLSTAGDNHLGGDDFDNKIIDYMVAEFKKENSIDLSQDKMALQRLKDAAEKAKKDLSGVSSTQISLPFITAGESGPLHLEMTLTRAKFDELTADLVERTKVPVRQALKDAGLSQSEIDEVILVGGSTRIPAVVEAVRKETGKEPNKSVNPDEVVAMGAAIQGGVITGDVKDVVLLDVTPLSLGIETMGGVFTKLIDRNTTIPTSKSQVFSTAADNQPAVDIHVLQGERPMAADNKTLGRFQLTDIPAAPRGIPQIEVTFDIDKNGIVNVSAKDLGTQKEQKITIKSSSGLTDEEIERMVKDAEANAEADKARKEEVDLRNDVDALLFSVDKTLKELEGKVDEEEVKKAETARDELKAAVEANNIEEMKTKRDALNEIVQNLTVKLYEQAAQQQAQENPEAAQGGADDVVDADFEEVDGDDK
Complex: 3FD_A_2(4IO8) / Model_80(4IO8/A) = [6.5] Download1447.75-10.52MSKIIGIDLGTTNSAVAVLEGNEAKIIANPEGNRTTPSVVSFKNGEIQVGEVAKRQAVTNPNTISSIKRHIGEAGYKVDVEGKSYTPQEISAMILQYIKGFAEDYLGEKVEKAVITVPAYFNDAQRQATKDAGKIAGLEVERIVNEPTAAALAYGLDKTDRDEKILVFDLGGGTFDVSILELGDGVFDVLSTAGDNHLGGDDFDNKIIDYMVAEFKKENSIDLSQDKMALQRLKDAAEKAKKDLSGVSSTQISLPFITAGESGPLHLEMTLTRAKFDELTADLVERTKVPVRQALKDAGLSQSEIDEVILVGGSTRIPAVVEAVRKETGKEPNKSVNPDEVVAMGAAIQGGVITGDVKDVVLLDVTPLSLGIETMGGVFTKLIDRNTTIPTSKSQVFSTAADNQPAVDIHVLQGERPMAADNKTLGRFQLTDIPAAPRGIPQIEVTFDIDKNGIVNVSAKDLGTQKEQKITIKSSSGLTDEEIERMVKDAEANAEADKARKEEVDLRNDVDALLFSVDKTLKELEGKVDEEEVKKAETARDELKAAVEANNIEEMKTKRDALNEIVQNLTVKLYEQAAQQQAQENPEAAQGGADDVVDADFEEVDGDDK
Complex: KC7_A_3(5AQV) / Model_93(5AQV/A) = [5.8] Download1354.46-8.46MSKIIGIDLGTTNSAVAVLEGNEAKIIANPEGNRTTPSVVSFKNGEIQVGEVAKRQAVTNPNTISSIKRHIGEAGYKVDVEGKSYTPQEISAMILQYIKGFAEDYLGEKVEKAVITVPAYFNDAQRQATKDAGKIAGLEVERIVNEPTAAALAYGLDKTDRDEKILVFDLGGGTFDVSILELGDGVFDVLSTAGDNHLGGDDFDNKIIDYMVAEFKKENSIDLSQDKMALQRLKDAAEKAKKDLSGVSSTQISLPFITAGESGPLHLEMTLTRAKFDELTADLVERTKVPVRQALKDAGLSQSEIDEVILVGGSTRIPAVVEAVRKETGKEPNKSVNPDEVVAMGAAIQGGVITGDVKDVVLLDVTPLSLGIETMGGVFTKLIDRNTTIPTSKSQVFSTAADNQPAVDIHVLQGERPMAADNKTLGRFQLTDIPAAPRGIPQIEVTFDIDKNGIVNVSAKDLGTQKEQKITIKSSSGLTDEEIERMVKDAEANAEADKARKEEVDLRNDVDALLFSVDKTLKELEGKVDEEEVKKAETARDELKAAVEANNIEEMKTKRDALNEIVQNLTVKLYEQAAQQQAQENPEAAQGGADDVVDADFEEVDGDDK
Consensus
[pKd Mean = 7.64]
-1143
(s=224)
-2
(s=6)
MSKIIGIDLGTTNSAVAVLEGNEAKIIANPEGNRTTPSVVSFKNGEIQVGEVAKRQAVTNPNTISSIKRHIGEAGYKVDVEGKSYTPQEISAMILQYIKGFAEDYLGEKVEKAVITVPAYFNDAQRQATKDAGKIAGLEVERIVNEPTAAALAYGLDKTDRDEKILVFDLGGGTFDVSILELGDGVFDVLSTAGDNHLGGDDFDNKIIDYMVAEFKKENSIDLSQDKMALQRLKDAAEKAKKDLSGVSSTQISLPFITAGESGPLHLEMTLTRAKFDELTADLVERTKVPVRQALKDAGLSQSEIDEVILVGGSTRIPAVVEAVRKETGKEPNKSVNPDEVVAMGAAIQGGVITGDVKDVVLLDVTPLSLGIETMGGVFTKLIDRNTTIPTSKSQVFSTAADNQPAVDIHVLQGERPMAADNKTLGRFQLTDIPAAPRGIPQIEVTFDIDKNGIVNVSAKDLGTQKEQKITIKSSSGLTDEEIERMVKDAEANAEADKARKEEVDLRNDVDALLFSVDKTLKELEGKVDEEEVKKAETARDELKAAVEANNIEEMKTKRDALNEIVQNLTVKLYEQAAQQQAQENPEAAQGGADDVVDADFEEVDGDDK



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]
ASP8CG261219[O], 6[P], 1[N],
ASP8OD1281219[O], 1[N], 8[P],
ASP8OD228127[P], 1[N], 20[O],
THR11CG223121[N], 5[P], 17[O],
THR11OG125125[P], 1[N], 19[O],
THR12OG1901243[O], 38[C], 1[N], 8[P],
THR12CG2901245[O], 35[C], 2[N], 8[P],
ASN13CG124127[N], 8[P], 65[C], 44[O],
ASN13OD11101242[O], 56[C], 5[N], 6[P],
ASN13ND21711213[N], 8[P], 93[C], 56[O],
SER14OG9126[O], 3[P],
ASN29ND21121[N],
ASN33CG14122[N], 11[C],
ASN33OD1241219[C], 3[N],
ASN33ND211129[C], 2[N],
THR35OG11011264[C], 22[O], 3[P], 11[N],
THR35CG268125[P], 4[N], 20[O], 39[C],
PRO37CG131211[C], 2[N],
PRO37CD10128[C], 2[N],
SER38OG21124[P], 1[N], 16[O],
GLU51CG6122[N], 4[C],
GLU51CD9127[C], 2[N],
GLU51OE216123[N], 13[C],
GLU51OE16122[N], 4[C],
LYS54NZ47122[N], 9[O], 35[C],
LYS54CD5121[N], 4[C],
LYS54CE14124[O], 9[C], 1[N],
LYS68CD20121[N], 5[P], 14[O],
LYS68NZ201214[O], 5[P], 1[N],
LYS68CG5123[O], 2[P],
LYS68CE20125[P], 1[N], 14[O],
ARG69CZ8126[O], 2[P],
ARG69NE2122[O],
PRO118CG2122[O],
PRO118CD2122[O],
GLU146OE213128[O], 5[P],
GLU146CG5125[O],
GLU146OE116125[P], 1[N], 10[O],
GLU146CD11125[O], 5[P], 1[N],
ASP169OD224121[N], 8[P], 15[O],
ASP169CG241215[O], 8[P], 1[N],
ASP169OD1351226[O], 8[P], 1[N],
LEU170CG311215[C], 16[O],
LEU170CD12122[O],
LEU170CD21121[O],
THR174OG126121[N], 6[P], 19[O],
THR174CG220121[N], 5[P], 14[O],
PHE175CG1121[O],
PHE175CD11121[O],
ASP176OD211122[P], 1[N], 8[O],
ASP176OD14124[O],
ASP176CG6122[P], 4[O],
ASP201CG801249[C], 31[O],
ASP201OD2621237[C], 23[O], 2[P],
ASP201OD11081246[O], 62[C],
PHE203CD12121[N], 1[C],
PHE203CZ5125[O],
PHE203CE2821211[N], 49[C], 22[O],
PHE203CD21281231[O], 70[C], 27[N],
PHE203CG421212[C], 18[O], 12[N],
ASP204OD11281224[N], 29[O], 75[C],
ASP204CG811211[N], 46[C], 24[O],
ASP204OD21081220[N], 54[C], 34[O],
LYS234NZ4122[O], 2[C],
LYS234CE2122[O],
GLU238OE22661249[N], 168[C], 45[O],
GLU238CG2081238[N], 125[C], 43[O],
GLU238CD2731244[O], 174[C], 51[N],
GLU238OE125912159[C], 44[O], 52[N],
LYS239NZ6121[N], 5[C],
LYS239CD10127[C], 1[N],
LYS239CG19121[N], 14[C],
LYS239CE15121[N], 11[C],
LYS241CE2491260[N], 44[O], 145[C],
LYS241CG1901254[N], 31[O], 105[C],
LYS241NZ2471248[O], 138[C], 60[N],
LYS241CD2051257[N], 34[O], 114[C],
LYS242CE25112160[C], 24[O], 63[N],
LYS242CG2401262[N], 147[C], 27[O],
LYS242CD24412152[C], 26[O], 62[N],
LYS242NZ2391260[N], 22[O], 153[C],
ASP243CG1121[N],
ASP243OD117128[C], 9[N],
SER245OG137122[O], 81[C], 54[N],
SER248OG341216[N], 18[C],
PHE276CD2141212[C], 2[N],
PHE276CE2361224[N], 12[C],
PHE276CZ371224[N], 13[C],
PHE276CE1211210[N], 11[C],
VAL311CG113125[P], 1[N], 7[O],
SER314OG2471261[O], 129[C], 52[N], 5[P],
THR315OG18121[C], 7[O],
THR315CG21121[O],
ARG316NE1881213[O], 114[C], 61[N],
ARG316CZ2231261[N], 18[O], 144[C],
ARG316CD19012117[C], 12[O], 61[N],
ARG316CG17212101[C], 11[O], 60[N],
ILE317CD11631248[N], 82[C], 33[O],
ILE317CG11561282[C], 20[O], 54[N],
ILE317CG2501224[N], 26[C],
PRO318CG141212[N], 2[C],
PRO318CD531226[N], 27[C],
VAL320CG21121[C],
ASN337ND243122[O], 33[C], 8[N],
ASN337OD1391230[C], 2[O], 7[N],
ASN337CG231221[C], 2[O],
PRO338CG821224[N], 10[O], 48[C],
PRO338CD211210[N], 10[C], 1[O],
ASP339OD22631232[O], 174[C], 54[N], 3[P],
ASP339OD1250123[P], 43[N], 48[O], 156[C],
ASP339CG2381236[N], 4[P], 164[C], 34[O],
GLU340OE26126[C],
GLU340CG5122[O], 3[C],
VAL341CG11121[O],
VAL342CG13123[O],
VAL342CG26126[O],
Total = 116



Download csv file of statistical distribution of contacts