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: ATP_B_7(5E3I) / Model_40(5E3I/B) = [7.8] Download1139.2015.43MSFQRPKGTNDILPGESEKWQFVEETARLLFRDYQYNEMRTPIFEHYEVISRSVGDTTDIVSKEMYDFYDKGERHVTLRPEGTAPIVRSFVEHKLFGPEYAKPFKTFYMGPMFRYERPQKGRLRQFHQIGVEAFGSENPATDVESMVMALDFFKQLGITQIRLVINSLGDKETRQAYRQALIDYLLPFESELSEDSKRRLHENPLRVLDSKDKRDQKFVAEAPSILDYLSEPAQKHFDTVVSMLDALAVPYEIDSNMVRGLDYYTHTIFEIMSDAPKMGAQATICAGGRYDNLVEELGGPSTPGFGFAMGIERLLLTMEAEEVVIPAFNELDAYVVALGDETNIEALKVVQAIRNFGFSADRDFMNRKAKAQFKTADKANAKLVLVIGEDELASQTINVKAMASRKEKSFPLEEIYEHFDEVYDEMTLFE
Complex: AMP_A_3(4RDX) / Model_10(4RDX/A) = [6.7] Download1142.599.83MSFQRPKGTNDILPGESEKWQFVEETARLLFRDYQYNEMRTPIFEHYEVISRSVGDTTDIVSKEMYDFYDKGERHVTLRPEGTAPIVRSFVEHKLFGPEYAKPFKTFYMGPMFRYERPQKGRLRQFHQIGVEAFGSENPATDVESMVMALDFFKQLGITQIRLVINSLGDKETRQAYRQALIDYLLPFESELSEDSKRRLHENPLRVLDSKDKRDQKFVAEAPSILDYLSEPAQKHFDTVVSMLDALAVPYEIDSNMVRGLDYYTHTIFEIMSDAPKMGAQATICAGGRYDNLVEELGGPSTPGFGFAMGIERLLLTMEAEEVVIPAFNELDAYVVALGDETNIEALKVVQAIRNFGFSADRDFMNRKAKAQFKTADKANAKLVLVIGEDELASQTINVKAMASRKEKSFPLEEIYEHFDEVYDEMTLFE
Complex: HIS_A_3(4E51) / Model_5(4E51/A) = [3.3] Download3456.4514.45MSFQRPKGTNDILPGESEKWQFVEETARLLFRDYQYNEMRTPIFEHYEVISRSVGDTTDIVSKEMYDFYDKGERHVTLRPEGTAPIVRSFVEHKLFGPEYAKPFKTFYMGPMFRYERPQKGRLRQFHQIGVEAFGSENPATDVESMVMALDFFKQLGITQIRLVINSLGDKETRQAYRQALIDYLLPFESELSEDSKRRLHENPLRVLDSKDKRDQKFVAEAPSILDYLSEPAQKHFDTVVSMLDALAVPYEIDSNMVRGLDYYTHTIFEIMSDAPKMGAQATICAGGRYDNLVEELGGPSTPGFGFAMGIERLLLTMEAEEVVIPAFNELDAYVVALGDETNIEALKVVQAIRNFGFSADRDFMNRKAKAQFKTADKANAKLVLVIGEDELASQTINVKAMASRKEKSFPLEEIYEHFDEVYDEMTLFE
Consensus
[pKd Mean = 5.93]		-1912
(s=1091)		13
(s=2)		MSFQRPKGTNDILPGESEKWQFVEETARLLFRDYQYNEMRTPIFEHYEVISRSVGDTTDIVSKEMYDFYDKGERHVTLRPEGTAPIVRSFVEHKLFGPEYAKPFKTFYMGPMFRYERPQKGRLRQFHQIGVEAFGSENPATDVESMVMALDFFKQLGITQIRLVINSLGDKETRQAYRQALIDYLLPFESELSEDSKRRLHENPLRVLDSKDKRDQKFVAEAPSILDYLSEPAQKHFDTVVSMLDALAVPYEIDSNMVRGLDYYTHTIFEIMSDAPKMGAQATICAGGRYDNLVEELGGPSTPGFGFAMGIERLLLTMEAEEVVIPAFNELDAYVVALGDETNIEALKVVQAIRNFGFSADRDFMNRKAKAQFKTADKANAKLVLVIGEDELASQTINVKAMASRKEKSFPLEEIYEHFDEVYDEMTLFE



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]
VAL54CG2331[O], 1[C], 1[N],
ASP59OD2232[O],
ILE60CG2232[O],
ILE60CD117310[O], 2[P], 3[C], 2[N],
ILE60CG11232[P], 1[C], 8[O], 1[N],
GLU64OE11432[N], 6[O], 3[C], 3[P],
GLU64OE2732[P], 3[O], 2[N],
GLU64CG331[N], 2[O],
GLU64CD732[N], 2[C], 1[P], 2[O],
PRO80CG131[O],
GLU81CD1336[C], 4[O], 3[N],
GLU81OE21233[N], 6[C], 3[O],
GLU81CG1632[P], 6[C], 5[O], 3[N],
GLU81OE11533[N], 6[C], 1[P], 5[O],
THR83OG11334[O], 6[C], 3[N],
THR83CG21033[N], 1[O], 6[C],
PRO85CD131[N],
ILE86CG1231[C], 1[N],
TYR108CE2833[N], 5[C],
TYR108CG131[C],
TYR108CZ1033[N], 1[O], 6[C],
TYR108CD1231[N], 1[C],
TYR108CD2332[N], 1[C],
TYR108CE1832[N], 1[O], 5[C],
MET112CE332[O], 1[N],
MET112CG2035[N], 9[C], 6[O],
MET112SD332[O], 1[N],
ARG114CZ53322[C], 4[P], 16[O], 11[N],
ARG114CG2539[C], 2[P], 5[O], 9[N],
ARG114NE49319[C], 4[P], 16[O], 10[N],
ARG114CD41310[N], 4[P], 12[C], 15[O],
GLU116CD1932[P], 5[C], 6[O], 6[N],
GLU116CG1134[N], 5[C], 2[O],
GLU116OE12437[N], 7[O], 2[P], 8[C],
GLU116OE21935[C], 2[P], 6[O], 6[N],
GLN119OE1232[O],
ARG122NE27310[N], 5[O], 10[C], 2[P],
ARG122CG27310[N], 5[O], 11[C], 1[P],
ARG122CZ2838[N], 7[O], 11[C], 2[P],
ARG122CD2631[P], 10[C], 5[O], 10[N],
LEU123CD11337[C], 6[N],
LEU123CG1438[C], 6[N],
LEU123CD21034[C], 6[N],
ARG124CG634[N], 2[C],
PHE126CD243311[O], 2[P], 20[C], 10[N],
PHE126CG35310[N], 7[O], 18[C],
PHE126CD132315[C], 7[O], 10[N],
PHE126CE250310[N], 17[O], 20[C], 3[P],
PHE126CE145310[N], 12[O], 2[P], 21[C],
PHE126CZ50316[O], 21[C], 3[P], 10[N],
HIS127ND1131[C],
GLN128CD48316[O], 23[C], 2[P], 7[N],
GLN128OE14132[P], 20[C], 13[O], 6[N],
GLN128CG4938[N], 16[O], 2[P], 23[C],
GLN128NE257319[O], 25[C], 3[P], 10[N],
VAL131CG2433[C], 1[N],
GLU132OE1835[C], 3[N],
GLU132OE21133[N], 2[O], 6[C],
GLU132CG734[C], 3[N],
GLU132CD833[N], 5[C],
PHE134CE1131[N],
PHE134CZ231[C], 1[N],
PHE134CE2131[N],
PHE153CZ533[C], 2[O],
PHE153CE1232[O],
PHE153CE2232[O],
MET257SD131[O],
ARG259CD1631[N], 2[P], 5[C], 8[O],
ARG259CZ32316[O], 10[C], 4[P], 2[N],
ARG259CG1031[P], 4[C], 4[O], 1[N],
ARG259NE2732[N], 13[O], 3[P], 9[C],
LEU261CG1732[N], 2[P], 5[C], 8[O],
LEU261CD21733[N], 1[P], 6[C], 7[O],
LEU261CD11832[P], 6[C], 8[O], 2[N],
TYR263CD2933[N], 6[C],
TYR263CE21133[N], 2[O], 6[C],
TYR263CD1933[N], 6[C],
TYR263CG733[N], 4[C],
TYR263CE11133[N], 2[O], 6[C],
TYR263CZ1233[N], 6[C], 3[O],
TYR264CE21533[N], 5[O], 6[C], 1[P],
TYR264CD1835[C], 3[N],
TYR264CG732[N], 5[C],
TYR264CE11233[N], 6[C], 3[O],
TYR264CZ1733[N], 2[P], 6[C], 6[O],
TYR264CD21136[C], 2[O], 3[N],
PHE269CD2131[N],
PHE269CE2532[N], 3[C],
PHE269CZ634[C], 2[N],
GLU270CG1032[C], 2[P], 6[O],
GLU270CD1338[O], 3[P], 2[C],
GLU270OE1832[P], 6[O],
GLU270OE21333[P], 2[C], 8[O],
MET272CG131[O],
MET278CE432[O], 2[C],
MET278SD131[O],
GLN281NE2131[O],
GLN281CG2639[N], 11[C], 1[P], 5[O],
GLN281CD1834[O], 8[C], 1[P], 5[N],
GLN281OE12036[O], 1[P], 7[C], 6[N],
THR283OG12733[P], 9[C], 15[O],
THR283CG23832[N], 20[O], 12[C], 4[P],
ILE284CD1533[O], 2[C],
ILE284CG1834[C], 4[O],
ILE284CG21338[C], 5[O],
CYS285SG1335[O], 8[C],
TYR290CE2532[N], 3[C],
TYR290CD1835[C], 3[N],
TYR290CD2532[N], 3[C],
TYR290CZ734[C], 3[N],
TYR290CG532[N], 3[C],
TYR290CE1833[N], 5[C],
LEU293CD2131[C],
PHE305CD1231[N], 1[C],
PHE305CG231[C], 1[N],
PHE307CG632[N], 4[C],
PHE307CE1131[C],
PHE307CE2231[N], 1[C],
PHE307CD1632[N], 4[C],
PHE307CD2634[C], 2[N],
MET309SD232[O],
MET309CE131[O],
MET309CG1636[O], 10[C],
GLU312CG1034[N], 6[C],
GLU312OE12639[N], 13[C], 4[O],
GLU312OE21036[C], 4[N],
GLU312CD1539[C], 6[N],
ARG313CG3337[O], 18[C], 8[N],
ARG313CZ51310[N], 4[P], 20[C], 17[O],
ARG313CD45320[C], 2[P], 13[O], 10[N],
ARG313NE4532[P], 20[C], 13[O], 10[N],
LEU316CD1131[C],
Total = 132



Download csv file of statistical distribution of contacts