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] : 3 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: 5GP_C_3(3RHN) / Model_149(3RHN/A) = [5.5] Download901.1245.00MAYDDQNIFAKILRGELPAIKLYEDDQVLAFMDIMPQADGHALVIPKTPAVTLLDLPPEAAAYTIQIVQKIAKAMETALNLDGIVLMQLSGAAAGQTVPHVHFHLIPTNVHQLGKHAAQLGDQDKIKALAEKIKAAL
Complex: AMP_A_3(3OMF) / Model_10(3OMF/A) = [4.7] Download995.8940.14MAYDDQNIFAKILRGELPAIKLYEDDQVLAFMDIMPQADGHALVIPKTPAVTLLDLPPEAAAYTIQIVQKIAKAMETALNLDGIVLMQLSGAAAGQTVPHVHFHLIPTNVHQLGKHAAQLGDQDKIKALAEKIKAAL
Complex: ADN_A_2(3O1C) / Model_152(3O1C/A) = [4.7] Download731.8940.14MAYDDQNIFAKILRGELPAIKLYEDDQVLAFMDIMPQADGHALVIPKTPAVTLLDLPPEAAAYTIQIVQKIAKAMETALNLDGIVLMQLSGAAAGQTVPHVHFHLIPTNVHQLGKHAAQLGDQDKIKALAEKIKAAL
Consensus
[pKd Mean = 4.97]		-876
(s=109)		41
(s=2)		MAYDDQNIFAKILRGELPAIKLYEDDQVLAFMDIMPQADGHALVIPKTPAVTLLDLPPEAAAYTIQIVQKIAKAMETALNLDGIVLMQLSGAAAGQTVPHVHFHLIPTNVHQLGKHAAQLGDQDKIKALAEKIKAAL



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]
ILE8CA1839[C], 1[O], 8[N],
ILE8CG23433[O], 13[N], 18[C],
ILE8N935[C], 3[N], 1[O],
ILE8C21311[C], 9[N], 1[O],
ILE8CB31315[C], 13[N], 3[O],
ILE8CD143325[C], 15[N], 3[O],
ILE8CG132313[N], 3[O], 16[C],
ILE8O2138[N], 1[O], 12[C],
PHE9CD247325[C], 13[N], 1[P], 8[O],
PHE9CG45324[C], 15[N], 6[O],
PHE9CZ65318[O], 2[P], 15[N], 30[C],
PHE9CB1539[C], 2[O], 4[N],
PHE9CD150329[C], 15[N], 6[O],
PHE9CA18311[C], 1[O], 6[N],
PHE9CE262315[N], 15[O], 2[P], 30[C],
PHE9CE161330[C], 15[N], 1[P], 15[O],
PHE9N22311[C], 2[O], 9[N],
LYS11CB131[N],
ILE12CD137318[C], 4[O], 15[N],
ILE12CG127313[C], 1[O], 13[N],
ILE12CG21939[C], 9[N], 1[O],
ILE12CA933[C], 1[O], 5[N],
ILE12N431[C], 1[O], 2[N],
ILE12CB23312[C], 10[N], 1[O],
LEU17O731[C], 5[N], 1[O],
LEU17CD2332[N], 1[O],
LEU17CG331[O], 2[N],
LEU17CA332[N], 1[O],
LEU17C534[N], 1[O],
LEU17CD1733[C], 1[O], 3[N],
LEU17CB831[O], 4[N], 3[C],
PRO18CD131[N],
PRO18O2039[N], 1[O], 10[C],
PRO18C1331[O], 6[N], 6[C],
PRO18CA535[N],
PRO18CG232[N],
PRO18N531[C], 3[N], 1[O],
ALA19CA1737[C], 9[N], 1[O],
ALA19CB22312[C], 1[O], 9[N],
ALA19N1331[O], 6[N], 6[C],
ALA19C934[C], 5[N],
ALA19O232[N],
ILE20CG1331[C], 2[N],
ILE20O432[C], 2[N],
ILE20CB432[C], 2[N],
ILE20N1137[N], 4[C],
ILE20CA432[N], 2[C],
ILE20C131[N],
ILE20CD1231[N], 1[C],
LYS21N131[N],
PHE31CA933[C], 6[N],
PHE31CE24634[O], 15[N], 27[C],
PHE31C1237[N], 5[C],
PHE31CZ41315[N], 4[O], 22[C],
PHE31CG23311[N], 12[C],
PHE31CD23734[O], 15[N], 18[C],
PHE31O1437[N], 7[C],
PHE31CE129314[C], 3[O], 12[N],
PHE31N432[N], 2[C],
PHE31CD117310[C], 7[N],
PHE31CB1437[N], 7[C],
MET32CA1237[N], 5[C],
MET32CB936[N], 3[C],
MET32O42321[C], 14[N], 7[O],
MET32N1235[C], 7[N],
MET32C3437[O], 10[N], 17[C],
MET32CG231[C], 1[N],
ASP33N44310[N], 9[O], 25[C],
ASP33OD263330[C], 13[N], 2[P], 18[O],
ASP33CG58313[O], 2[P], 13[N], 30[C],
ASP33OD158330[C], 13[O], 1[P], 14[N],
ASP33O4139[O], 10[N], 22[C],
ASP33CA5439[O], 15[N], 30[C],
ASP33C52327[C], 10[O], 15[N],
ASP33CB54330[C], 12[O], 12[N],
ILE34CG145323[C], 15[N], 7[O],
ILE34CB51315[N], 10[O], 26[C],
ILE34CG250315[N], 9[O], 26[C],
ILE34C50325[C], 15[N], 10[O],
ILE34O3835[O], 12[N], 21[C],
ILE34CD14135[O], 15[N], 21[C],
ILE34N52327[C], 10[O], 15[N],
ILE34CA52310[O], 15[N], 27[C],
MET35C31317[C], 6[N], 8[O],
MET35CE1832[N], 6[O], 10[C],
MET35CA43324[C], 9[O], 10[N],
MET35CB43325[C], 9[O], 9[N],
MET35O3136[N], 9[O], 16[C],
MET35SD41323[C], 9[N], 9[O],
MET35CG46310[N], 9[O], 27[C],
MET35N50314[N], 9[O], 27[C],
PRO36O333[O],
PRO36C832[C], 6[O],
PRO36N1936[O], 3[N], 10[C],
PRO36CD935[O], 2[N], 2[C],
PRO36CB333[O],
PRO36CG232[O],
PRO36CA1135[C], 6[O],
GLN37CG933[C], 6[O],
GLN37CA131[O],
GLN37NE21538[O], 7[C],
GLN37OE1433[O], 1[C],
GLN37N631[C], 5[O],
GLN37CB333[O],
GLN37CD937[O], 2[C],
HIS41CD22331[N], 10[O], 12[C],
HIS41CB333[O],
HIS41O932[C], 4[N], 3[O],
HIS41C131[O],
HIS41NE23532[P], 15[O], 3[N], 15[C],
HIS41CE131315[C], 2[N], 14[O],
HIS41ND119312[C], 7[O],
HIS41CG1436[O], 8[C],
ALA42C431[O], 3[N],
ALA42CA232[N],
ALA42O333[O],
LEU43O131[N],
LEU43CD164330[C], 17[O], 2[P], 15[N],
LEU43N1935[O], 4[N], 10[C],
LEU43CG57314[O], 2[P], 12[N], 29[C],
LEU43CD255326[C], 18[O], 2[P], 9[N],
LEU43CB4339[N], 9[O], 25[C],
LEU43CA19310[C], 4[N], 5[O],
ILE45CG2432[C], 2[O],
MET87CA232[O],
MET87CG131[O],
MET87O735[O], 2[P],
MET87CB232[O],
MET87C232[O],
MET87SD332[O], 1[P],
MET87CE1331[P], 8[O], 4[C],
GLN88CG131[O],
GLN88CA331[P], 2[O],
GLN88N232[O],
GLN88CB131[O],
GLN88O232[O],
GLN88C836[O], 2[P],
GLN88CD131[O],
GLN88NE2433[O], 1[P],
LEU89CD124313[O], 2[P], 9[C],
LEU89CG2036[C], 2[P], 12[O],
LEU89CD21132[P], 9[O],
LEU89C1132[P], 9[O],
LEU89CB1432[P], 9[O], 3[C],
LEU89N1139[O], 2[P],
LEU89CA1139[O], 2[P],
LEU89O1139[O], 2[P],
SER90CA434[O],
SER90N735[O], 2[P],
GLY91O832[P], 6[O],
GLY91N232[O],
ALA94CA433[O], 1[P],
ALA94CB635[O], 1[P],
ALA94O932[P], 7[O],
ALA94C836[O], 2[P],
GLY95O2239[C], 2[P], 11[O],
GLY95N832[P], 6[O],
GLY95CA1132[P], 9[O],
GLY95C1433[C], 9[O], 2[P],
GLN96OE1634[O], 2[P],
GLN96C1736[C], 2[P], 9[O],
GLN96O1432[P], 9[O], 3[C],
GLN96N1433[C], 9[O], 2[P],
GLN96NE21332[P], 9[O], 2[C],
GLN96CG1433[C], 2[P], 9[O],
GLN96CD1232[P], 9[O], 1[C],
GLN96CB1432[P], 9[O], 3[C],
GLN96CA1739[O], 2[P], 6[C],
THR97CA2732[P], 12[O], 13[C],
THR97N2632[P], 13[O], 11[C],
THR97OG14634[N], 18[O], 2[P], 22[C],
THR97C25312[O], 2[P], 11[C],
THR97CG242318[C], 4[N], 2[P], 18[O],
THR97CB43318[C], 5[N], 2[P], 18[O],
THR97O17310[O], 2[P], 5[C],
VAL98CB4532[P], 13[O], 6[N], 24[C],
VAL98N36312[O], 2[P], 4[N], 18[C],
VAL98CG13736[N], 10[O], 2[P], 19[C],
VAL98O20312[O], 2[P], 6[C],
VAL98CA30313[C], 12[O], 2[P], 3[N],
VAL98CG256327[C], 10[N], 2[P], 17[O],
VAL98C1932[P], 12[O], 5[C],
PRO99CD232[O],
PRO99N734[O], 1[P], 2[C],
PRO99C131[O],
PRO99CA232[O],
HIS100C232[O],
HIS100O1532[P], 8[O], 5[C],
HIS100N232[O],
HIS100CA131[O],
VAL101C131[O],
HIS102NE241319[C], 3[N], 2[P], 17[O],
HIS102CG36316[C], 3[N], 15[O], 2[P],
HIS102CB2532[P], 11[O], 12[C],
HIS102CD24332[P], 17[O], 4[N], 20[C],
HIS102N1232[P], 7[O], 3[C],
HIS102ND129314[O], 2[P], 1[N], 12[C],
HIS102CA1736[C], 9[O], 2[P],
HIS102CE137317[C], 3[N], 2[P], 15[O],
HIS102C1536[C], 2[P], 7[O],
HIS102O1739[O], 2[P], 6[C],
PHE103CA131[O],
PHE103C535[O],
PHE103N635[O], 1[C],
HIS104CA1238[O], 4[C],
HIS104N931[P], 5[O], 3[C],
HIS104CE14536[N], 18[O], 2[P], 19[C],
HIS104ND13833[N], 18[O], 2[P], 15[C],
HIS104NE23732[N], 18[O], 2[P], 15[C],
HIS104CG32315[C], 2[P], 15[O],
HIS104CD232315[C], 2[P], 15[O],
HIS104CB1938[O], 2[P], 9[C],
Total = 212



Download csv file of statistical distribution of contacts