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 :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: NAI_B_7(1EK6) / Model_26(1EK6/B) = [12.2] Download1135.6312.92MQEKILVTGGAGFIGTHTVIELIQAGHQVVVVDNLVNSNRKSLEVVERITGVEIPFYEADIRDTDTLRDIFKQEEPTGVIHFAGLKAVGESTRIPLAYYDNNIAGTVSLLKAMEENNCKNIIFSSSATVYGDPHTVPILEDFPLSVTNPYGRTKLMLEEILTDIYKADSEWNVVLLRYFNPIGAHESGDLGENPNGIPNNLLPYVTQVAVGKLEQVQVFGDDYDTEDGTGVRDYIHVVDLAKGHVAALKKIQKGSGLNVYNLGTGKGYSVLEIIQNMEKAVGCPIPYRIVERRPGDIAACYSDPAKAKAELGWEAELDITQMCEDAWRWQSKHPNGFED
Complex: NAD_A_4(1KVQ) / Model_30(1KVQ/A) = [12.1] Download1025.7615.27MQEKILVTGGAGFIGTHTVIELIQAGHQVVVVDNLVNSNRKSLEVVERITGVEIPFYEADIRDTDTLRDIFKQEEPTGVIHFAGLKAVGESTRIPLAYYDNNIAGTVSLLKAMEENNCKNIIFSSSATVYGDPHTVPILEDFPLSVTNPYGRTKLMLEEILTDIYKADSEWNVVLLRYFNPIGAHESGDLGENPNGIPNNLLPYVTQVAVGKLEQVQVFGDDYDTEDGTGVRDYIHVVDLAKGHVAALKKIQKGSGLNVYNLGTGKGYSVLEIIQNMEKAVGCPIPYRIVERRPGDIAACYSDPAKAKAELGWEAELDITQMCEDAWRWQSKHPNGFED
Consensus
[pKd Mean = 12.15]		-1080
(s=54)		14
(s=1)		MQEKILVTGGAGFIGTHTVIELIQAGHQVVVVDNLVNSNRKSLEVVERITGVEIPFYEADIRDTDTLRDIFKQEEPTGVIHFAGLKAVGESTRIPLAYYDNNIAGTVSLLKAMEENNCKNIIFSSSATVYGDPHTVPILEDFPLSVTNPYGRTKLMLEEILTDIYKADSEWNVVLLRYFNPIGAHESGDLGENPNGIPNNLLPYVTQVAVGKLEQVQVFGDDYDTEDGTGVRDYIHVVDLAKGHVAALKKIQKGSGLNVYNLGTGKGYSVLEIIQNMEKAVGCPIPYRIVERRPGDIAACYSDPAKAKAELGWEAELDITQMCEDAWRWQSKHPNGFED



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]
THR8CG2824[C], 4[N],
THR8OG12524[O], 15[C], 6[N],
PHE13CE11127[O], 2[N], 2[P],
PHE13CD235218[O], 11[C], 2[N], 4[P],
PHE13CE22624[P], 12[O], 8[C], 2[N],
PHE13CG3022[N], 16[O], 8[C], 4[P],
PHE13CZ1428[O], 2[C], 2[N], 2[P],
PHE13CD12124[P], 13[O], 2[C], 2[N],
ILE14CG23822[P], 20[C], 12[O], 4[N],
ILE14CD15124[P], 23[C], 20[O], 4[N],
ILE14CG15324[P], 21[O], 24[C], 4[N],
THR16OG11221[P], 3[C], 8[O],
HIS17ND1222[O],
THR18OG1121[O],
VAL31CG1121[O],
VAL32CG2624[C], 2[N],
VAL32CG1823[N], 5[C],
ASP33OD245220[C], 14[O], 9[N], 2[P],
ASP33CG42212[O], 20[C], 8[N], 2[P],
ASP33OD14522[P], 20[C], 14[O], 9[N],
ASN34ND234210[N], 5[O], 19[C],
ASN34OD135210[N], 6[O], 19[C],
ASN34CG34210[N], 6[O], 18[C],
LEU35CG1124[O], 6[C], 1[N],
LEU35CD2721[N], 3[O], 3[C],
LEU35CD1723[C], 3[O], 1[N],
VAL36CG234210[N], 17[C], 7[O],
VAL36CG13621[P], 9[O], 17[C], 9[N],
ASN37ND23624[P], 1[N], 12[C], 19[O],
ASN37OD12228[C], 12[O], 2[P],
ASN37CG3322[N], 12[C], 16[O], 3[P],
SER38OG32212[O], 14[C], 4[N], 2[P],
SER42OG222[O],
PHE56CE1121[O],
ASP60OD120210[C], 10[N],
ASP60CG20210[N], 10[C],
ASP60OD220210[C], 10[N],
ILE61CG224212[C], 2[O], 10[N],
ILE61CD12422[O], 12[C], 10[N],
ILE61CG123212[C], 1[O], 10[N],
ARG62CZ1326[N], 7[C],
ARG62CG1226[C], 6[N],
ARG62CD1226[N], 6[C],
ARG62NE17210[C], 7[N],
ASP63OD2121[N],
LEU67CD1121[N],
LEU67CD2221[N], 1[C],
HIS81NE2622[C], 2[O], 2[N],
HIS81CD2322[O], 1[C],
HIS81CG321[C], 2[O],
HIS81CE124210[N], 4[O], 10[C],
HIS81ND11624[O], 8[C], 4[N],
PHE82CD14124[P], 2[N], 17[O], 18[C],
PHE82CZ1422[P], 6[C], 6[O],
PHE82CE12822[N], 12[C], 12[O], 2[P],
PHE82CE21026[O], 4[C],
PHE82CD225211[C], 12[O], 2[P],
PHE82CG3822[N], 16[O], 16[C], 4[P],
LEU85CD23329[N], 18[C], 6[O],
LEU85CD11025[N], 5[C],
LEU85CG2126[N], 12[C], 3[O],
LYS86NZ5424[P], 21[O], 25[C], 4[N],
LYS86CD5824[P], 22[O], 28[C], 4[N],
LYS86CG5924[P], 23[O], 28[C], 4[N],
LYS86CE5824[P], 22[O], 28[C], 4[N],
TYR98CE2222[O],
TYR98CD2222[O],
ASP100CG121[N],
ASP100OD2121[N],
ASN101ND21628[C], 8[N],
ASN101CG19210[C], 9[N],
ASN101OD121211[C], 1[O], 9[N],
ASN102OD121211[C], 4[O], 6[N],
ASN102CG1225[C], 4[O], 3[N],
ASN102ND2824[C], 4[O],
THR106OG1222[O],
PHE123CE1824[C], 4[O],
PHE123CD2422[C], 2[O],
PHE123CE2925[O], 4[C],
PHE123CD1523[C], 2[O],
PHE123CZ1024[O], 6[C],
PHE123CG222[O],
SER124OG3722[P], 2[N], 21[C], 12[O],
SER125OG424[C],
SER126OG2422[N], 6[O], 16[C],
THR128OG1521[N], 3[C], 1[O],
THR128CG2626[C],
TYR150CE12922[N], 8[O], 19[C],
TYR150CG1022[O], 6[C], 2[N],
TYR150CZ3424[N], 10[O], 20[C],
TYR150CD21822[N], 3[O], 13[C],
TYR150CD11922[N], 14[C], 3[O],
TYR150CE22928[O], 19[C], 2[N],
THR153OG1222[O],
LYS154CD2226[O], 14[C], 2[N],
LYS154CG20212[C], 6[O], 2[N],
LYS154NZ3022[N], 8[O], 20[C],
LYS154CE3022[N], 8[O], 20[C],
LEU157CD1323[O],
TYR178CD12422[O], 20[C], 2[N],
TYR178CZ3723[N], 22[C], 10[O], 2[P],
TYR178CE12722[N], 20[C], 5[O],
TYR178CG36222[C], 10[O], 4[N],
TYR178CE24322[P], 4[N], 22[C], 15[O],
TYR178CD24222[P], 4[N], 22[C], 14[O],
PHE179CD1121[C],
PHE179CD2222[C],
PHE179CG222[C],
ASN180ND21021[N], 2[O], 7[C],
ASN180CG1122[O], 8[C], 1[N],
ASN180OD11222[O], 9[C], 1[N],
PRO181CG37220[C], 11[O], 4[N], 2[P],
PRO181CD2721[P], 14[C], 8[O], 4[N],
ILE182CG2421[C], 2[O], 1[N],
GLU192CD1924[P], 2[N], 11[O], 2[C],
GLU192OE11422[C], 8[O], 2[N], 2[P],
GLU192OE22322[N], 4[C], 13[O], 4[P],
GLU192CG1724[P], 10[O], 1[C], 2[N],
PRO194CG121[O],
PRO194CD222[O],
ASN195ND2121[O],
ASN200CG1621[P], 2[N], 5[O], 8[C],
ASN200OD12122[N], 9[O], 8[C], 2[P],
ASN200ND21721[P], 4[O], 9[C], 3[N],
TYR234CD1121[O],
TYR234CE1121[O],
ILE235CG2423[C], 1[O],
VAL237CG2822[P], 2[N], 4[O],
LEU240CD23121[P], 4[N], 10[O], 16[C],
LEU240CG1022[O], 8[C],
LEU240CD1727[C],
HIS244NE2725[C], 2[O],
HIS244CD2121[O],
HIS244CE1222[O],
Total = 134



Download csv file of statistical distribution of contacts