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 :C4_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 C4_S1
Complex: SH5_B_4(5ICH) / Model_22(5ICH/B) = [8.9] Download1231.7010.91MKYIINHSNDTAFNIALEEYAFKHLLDEDQIFLLWINKPSIIVGRHQNTIEEINRDYVRENGIEVVRRISGGGAVYHDLNNLNYTIISKEDENKAFDFKSFSTPVINTLAQLGVKAEFTGRNDLEIDGKKFCGNAQAYINGRIMHHGCLLFDVDLSVLANALKVSKDKFESKGVKSVRARVTNIINELPKKITVEKFRDLLLEYMKKEYPEMTEYVFSEEELAEINRIKDTKFGTWDWNYGKSPEFNVRRGTKFTSGKVEVFANVTESKIQDIKIYGDFFGIEDVAAVEDVLRGVKYEREDVLKALKTIDITRYFAGISREEIAEAVVG
Complex: LAQ_B_4(5ICL) / Model_30(5ICL/B) = [7.9] Download1644.9312.27MKYIINHSNDTAFNIALEEYAFKHLLDEDQIFLLWINKPSIIVGRHQNTIEEINRDYVRENGIEVVRRISGGGAVYHDLNNLNYTIISKEDENKAFDFKSFSTPVINTLAQLGVKAEFTGRNDLEIDGKKFCGNAQAYINGRIMHHGCLLFDVDLSVLANALKVSKDKFESKGVKSVRARVTNIINELPKKITVEKFRDLLLEYMKKEYPEMTEYVFSEEELAEINRIKDTKFGTWDWNYGKSPEFNVRRGTKFTSGKVEVFANVTESKIQDIKIYGDFFGIEDVAAVEDVLRGVKYEREDVLKALKTIDITRYFAGISREEIAEAVVG
Complex: AMP_A_6(3A7A) / Model_7(3A7A/A) = [6.2] Download801.7124.41MKYIINHSNDTAFNIALEEYAFKHLLDEDQIFLLWINKPSIIVGRHQNTIEEINRDYVRENGIEVVRRISGGGAVYHDLNNLNYTIISKEDENKAFDFKSFSTPVINTLAQLGVKAEFTGRNDLEIDGKKFCGNAQAYINGRIMHHGCLLFDVDLSVLANALKVSKDKFESKGVKSVRARVTNIINELPKKITVEKFRDLLLEYMKKEYPEMTEYVFSEEELAEINRIKDTKFGTWDWNYGKSPEFNVRRGTKFTSGKVEVFANVTESKIQDIKIYGDFFGIEDVAAVEDVLRGVKYEREDVLKALKTIDITRYFAGISREEIAEAVVG
Consensus
[pKd Mean = 7.67]		-1226
(s=344)		15
(s=6)		MKYIINHSNDTAFNIALEEYAFKHLLDEDQIFLLWINKPSIIVGRHQNTIEEINRDYVRENGIEVVRRISGGGAVYHDLNNLNYTIISKEDENKAFDFKSFSTPVINTLAQLGVKAEFTGRNDLEIDGKKFCGNAQAYINGRIMHHGCLLFDVDLSVLANALKVSKDKFESKGVKSVRARVTNIINELPKKITVEKFRDLLLEYMKKEYPEMTEYVFSEEELAEINRIKDTKFGTWDWNYGKSPEFNVRRGTKFTSGKVEVFANVTESKIQDIKIYGDFFGIEDVAAVEDVLRGVKYEREDVLKALKTIDITRYFAGISREEIAEAVVG



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]
THR11OG1231[B], 1[S],
THR11CG2532[S], 1[B], 2[C],
ILE15CG1633[C], 1[B], 2[S],
ILE15CD1932[S], 6[C], 1[B],
ILE15CG2331[C], 1[B], 1[S],
GLU18CD932[S], 1[B], 6[C],
GLU18OE1932[S], 1[B], 6[C],
GLU18OE21138[C], 1[B], 2[S],
GLU18CG431[S], 2[C], 1[B],
TRP35CG631[S], 4[C], 1[B],
TRP35NE11138[C], 1[B], 2[S],
TRP35CD1931[B], 6[C], 2[S],
TRP35CZ21332[S], 1[B], 10[C],
TRP35CE3735[C], 1[B], 1[S],
TRP35CZ3931[B], 6[C], 2[S],
TRP35CE21138[C], 1[B], 2[S],
TRP35CD2931[B], 6[C], 2[S],
ASN37ND2832[S], 5[C], 1[B],
ASN37CG432[C], 1[B], 1[S],
ASN37OD1432[C], 1[B], 1[S],
ILE42CG11631[B], 11[C], 2[N], 2[S],
ILE42CD11036[C], 1[B], 1[N], 2[S],
ILE42CG216313[C], 1[B], 2[S],
GLN47CD1435[C], 6[O], 3[P],
GLN47CG535[O],
GLN47OE11633[P], 8[O], 5[C],
GLN47NE21835[C], 10[O], 3[P],
GLU52OE2532[C], 3[O],
GLU52CD232[O],
GLU52OE1631[P], 3[O], 2[C],
VAL66CG1131[B],
ARG68CD2132[S], 15[C], 3[O],
ARG68CG16313[C], 1[B], 2[S],
ARG68CZ3533[P], 2[S], 16[C], 13[O],
ARG68NE2536[O], 15[C], 2[S], 1[P],
SER70OG17314[C], 1[B], 2[S],
VAL75CG18833[P], 2[S], 15[N], 1[B], 23[O], 44[C],
VAL75CG281315[N], 15[O], 1[B], 45[C], 2[S], 3[P],
TYR76CD221312[C], 9[N],
TYR76CE2836[N], 2[C],
TYR76CD11236[N], 6[C],
TYR76CE1131[N],
TYR76CG21312[C], 9[N],
HIS77CD23732[S], 12[N], 1[B], 22[C],
HIS77ND13131[B], 19[C], 9[N], 2[S],
HIS77CG2539[N], 13[C], 1[B], 2[S],
HIS77NE23932[S], 25[C], 1[B], 11[N],
HIS77CE13532[S], 11[N], 1[B], 21[C],
ASP78OD1333[N],
ASP78CG232[N],
ASN81OD135315[N], 19[C], 1[S],
ASN81ND229317[C], 1[B], 9[N], 2[S],
ASN81CG29316[C], 12[N], 1[S],
ASN83OD12636[N], 17[C], 1[B], 2[S],
ASN83ND21433[N], 1[B], 8[C], 2[S],
ASN83CG17311[C], 1[B], 3[N], 2[S],
TYR84CD1232[C],
TYR84CE1232[C],
TYR84CD2434[C],
TYR84CE2636[C],
TYR84CZ434[C],
TYR84CG434[C],
THR85OG1434[C],
THR85CG2131[C],
PHE98CE1131[C],
ASN122ND226313[O], 10[C], 3[P],
ASN122CG2333[P], 13[O], 7[C],
ASN122OD119311[O], 5[C], 3[P],
ASP123OD14533[P], 17[O], 20[C], 5[N],
ASP123OD23433[P], 17[O], 11[C], 3[N],
ASP123CG3733[P], 17[O], 14[C], 3[N],
LYS130CE79338[C], 23[O], 15[N], 3[P],
LYS130CG6433[P], 15[O], 32[C], 14[N],
LYS130NZ80315[N], 23[O], 39[C], 3[P],
LYS130CD7633[P], 23[O], 35[C], 15[N],
PHE131CD1332[C], 1[N],
PHE131CG633[N], 3[C],
PHE131CD2332[C], 1[N],
CYS132SG22314[C], 2[O], 6[N],
ASN134OD11131[O], 10[C],
ASN134CG15313[C], 2[O],
ASN134ND21332[O], 11[C],
MET144SD533[C], 1[B], 1[S],
HIS146NE21631[B], 13[C], 2[S],
HIS146ND11532[S], 1[B], 12[C],
HIS146CE11632[S], 1[B], 13[C],
HIS146CD21632[S], 13[C], 1[B],
HIS146CG1532[S], 1[B], 12[C],
CYS148SG5332[S], 15[N], 5[O], 30[C], 1[B],
LEU150CG35318[C], 2[O], 15[N],
LEU150CD142321[C], 6[O], 15[N],
LEU150CD233315[N], 18[C],
VAL153CG11738[C], 9[N],
VAL153CG223313[C], 10[N],
LEU155CD228313[N], 15[C],
LEU158CD146324[C], 7[O], 15[N],
LEU158CG4636[O], 25[C], 15[N],
LEU158CD24837[O], 26[C], 15[N],
LEU162CG4139[O], 25[C], 7[N],
LEU162CD23838[O], 24[C], 6[N],
LEU162CD153313[N], 28[C], 12[O],
VAL174CG1332[O], 1[P],
SER176OG1231[P], 5[C], 6[O],
VAL177CG11131[P], 7[O], 3[C],
VAL177CG2931[P], 5[O], 3[C],
ARG178NE532[O], 3[C],
ARG178CD632[O], 4[C],
ARG178CZ632[O], 4[C],
ARG178CG1035[C], 5[O],
ARG180CG131[O],
VAL181CG245325[C], 7[O], 13[N],
VAL181CG157312[O], 30[C], 15[N],
PHE233CZ231[B], 1[S],
PHE233CE2231[S], 1[B],
ASP278CG1332[P], 8[O], 3[C],
ASP278OD21532[P], 4[C], 9[O],
ASP278OD1832[P], 6[O],
PHE280CE22032[P], 9[O], 9[C],
PHE280CZ2132[P], 9[O], 10[C],
PHE280CG831[P], 3[C], 4[O],
PHE280CE12032[P], 9[O], 9[C],
PHE280CD11135[C], 5[O], 1[P],
PHE280CD21134[C], 6[O], 1[P],
Total = 123



Download csv file of statistical distribution of contacts