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] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: CDP_A_3(4O86) / Model_16(4O86/A) = [6.7] Download1305.42-4.87MSKQLIYSGKAKDIYTTEDENLIISTYKDQATAFNGVKKEQIAGKGVLNNQISSFIFEKLNAAGVATHFVEKLSDTEQLNKKVKIIPLEVVLRNYTAGSFSKRFGVDEGIALETPIVEFYYKNDDLDDPFINDEHVKFLQIADDQQIAYLKEEARRINELLKVWFAEIGLKLIDFKLEFGFDKDGKIILADEFSPDNCRLWDADGNHMDKDVFRRGLGELTDVYEIVWEKLQELK
Complex: AMP_A_11(4O81) / Model_20(4O81/A) = [6.5] Download1391.22-7.14MSKQLIYSGKAKDIYTTEDENLIISTYKDQATAFNGVKKEQIAGKGVLNNQISSFIFEKLNAAGVATHFVEKLSDTEQLNKKVKIIPLEVVLRNYTAGSFSKRFGVDEGIALETPIVEFYYKNDDLDDPFINDEHVKFLQIADDQQIAYLKEEARRINELLKVWFAEIGLKLIDFKLEFGFDKDGKIILADEFSPDNCRLWDADGNHMDKDVFRRGLGELTDVYEIVWEKLQELK
Complex: ADP_B_8(3NUA) / Model_25(3NUA/B) = [6.4] Download1200.52-1.45MSKQLIYSGKAKDIYTTEDENLIISTYKDQATAFNGVKKEQIAGKGVLNNQISSFIFEKLNAAGVATHFVEKLSDTEQLNKKVKIIPLEVVLRNYTAGSFSKRFGVDEGIALETPIVEFYYKNDDLDDPFINDEHVKFLQIADDQQIAYLKEEARRINELLKVWFAEIGLKLIDFKLEFGFDKDGKIILADEFSPDNCRLWDADGNHMDKDVFRRGLGELTDVYEIVWEKLQELK
Complex: TYD_A_2(4O7S) / Model_11(4O7S/A) = [6.3] Download1332.70-9.30MSKQLIYSGKAKDIYTTEDENLIISTYKDQATAFNGVKKEQIAGKGVLNNQISSFIFEKLNAAGVATHFVEKLSDTEQLNKKVKIIPLEVVLRNYTAGSFSKRFGVDEGIALETPIVEFYYKNDDLDDPFINDEHVKFLQIADDQQIAYLKEEARRINELLKVWFAEIGLKLIDFKLEFGFDKDGKIILADEFSPDNCRLWDADGNHMDKDVFRRGLGELTDVYEIVWEKLQELK
Complex: U5P_A_2(4O7R) / Model_10(4O7R/A) = [5.7] Download1035.72-5.57MSKQLIYSGKAKDIYTTEDENLIISTYKDQATAFNGVKKEQIAGKGVLNNQISSFIFEKLNAAGVATHFVEKLSDTEQLNKKVKIIPLEVVLRNYTAGSFSKRFGVDEGIALETPIVEFYYKNDDLDDPFINDEHVKFLQIADDQQIAYLKEEARRINELLKVWFAEIGLKLIDFKLEFGFDKDGKIILADEFSPDNCRLWDADGNHMDKDVFRRGLGELTDVYEIVWEKLQELK
Consensus
[pKd Mean = 6.32]
-1253
(s=125)
-5
(s=2)
MSKQLIYSGKAKDIYTTEDENLIISTYKDQATAFNGVKKEQIAGKGVLNNQISSFIFEKLNAAGVATHFVEKLSDTEQLNKKVKIIPLEVVLRNYTAGSFSKRFGVDEGIALETPIVEFYYKNDDLDDPFINDEHVKFLQIADDQQIAYLKEEARRINELLKVWFAEIGLKLIDFKLEFGFDKDGKIILADEFSPDNCRLWDADGNHMDKDVFRRGLGELTDVYEIVWEKLQELK



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]
LYS10CG5102[O], 2[N], 1[C],
LYS10CD10104[N], 2[O], 4[C],
LYS10CE19109[C], 8[N], 2[O],
LYS10NZ201010[C], 3[O], 7[N],
LYS12CG11101[P], 5[O], 5[C],
LYS12NZ22101[P], 10[C], 4[N], 7[O],
LYS12CE18108[C], 2[N], 7[O], 1[P],
LYS12CD14101[P], 2[N], 5[O], 6[C],
ASP13CG2102[O],
ASP13OD13102[O], 1[P],
ILE14CG219104[O], 5[N], 10[C],
ILE14CD123101[P], 7[O], 5[N], 10[C],
ILE14CG1231010[C], 5[N], 7[O], 1[P],
LEU22CG12106[C], 1[O], 5[N],
LEU22CD212106[C], 5[N], 1[O],
LEU22CD114108[C], 5[N], 1[O],
SER25OG15101[P], 8[C], 3[O], 3[N],
TYR27CE21101[O],
TYR27CD21101[O],
LYS28CG1101[O],
LYS28CE1101[O],
LYS28NZ2102[O],
LYS28CD3102[O], 1[P],
THR32OG19103[O], 2[N], 4[C],
THR32CG21101[O],
PHE34CE22102[O],
PHE34CE114103[P], 11[O],
PHE34CZ9107[O], 2[P],
PHE34CD22102[O],
PHE34CD111108[O], 3[P],
PHE34CG5104[O], 1[P],
ASN35OD120101[P], 6[C], 9[O], 4[N],
ASN35ND28101[N], 4[O], 3[C],
ASN35CG10104[C], 5[O], 1[N],
PHE57CE21101[N],
PHE57CZ1101[N],
HIS68CE113105[N], 1[O], 7[C],
HIS68CD28104[C], 4[N],
HIS68CG10105[C], 5[N],
HIS68NE28104[C], 4[N],
HIS68ND112105[N], 1[O], 6[C],
ASN80ND27103[N], 4[C],
ASN80CG7104[C], 3[N],
ASN80OD16103[N], 3[C],
LYS81CG1101[N],
LYS82CG7103[N], 4[C],
LYS82CD5103[N], 2[C],
LYS82CE4102[N], 2[C],
LYS82NZ2101[N], 1[C],
VAL83CG214105[N], 2[O], 7[C],
VAL83CG110105[N], 5[C],
ILE85CG217103[O], 5[N], 9[C],
ILE85CG117109[C], 3[O], 5[N],
ILE85CD119104[O], 5[N], 10[C],
GLU89OE1931026[N], 20[O], 45[C], 2[P],
GLU89CG881026[N], 19[O], 43[C],
GLU89CD871044[C], 17[O], 26[N],
GLU89OE2971026[N], 22[O], 49[C],
VAL91CG11561071[C], 13[N], 64[O], 8[P],
VAL91CG21781077[C], 69[O], 24[N], 8[P],
ARG93CG76108[P], 42[O], 26[C],
ARG93CZ1341011[P], 54[C], 8[N], 61[O],
ARG93NE92109[P], 51[O], 32[C],
ARG93CD70108[P], 37[O], 25[C],
SER99OG1021050[O], 2[N], 39[C], 11[P],
PHE100CD110108[O], 1[C], 1[P],
PHE100CE12102[O],
PHE100CG201017[O], 1[C], 2[P],
PHE100CD25101[P], 3[O], 1[C],
PHE100CE21101[O],
SER101OG101010[O],
LYS102NZ6101[P], 5[O],
LYS102CE3101[P], 2[O],
LYS102CD2102[O],
ARG103CD2102[O],
ARG103NE9101[P], 8[O],
ARG103CZ8101[P], 7[O],
GLU108OE28106[O], 2[P],
GLU108CD2102[O],
GLU118CD38108[C], 23[O], 7[P],
GLU118CG191012[O], 5[C], 2[P],
GLU118OE234107[P], 17[O], 1[N], 9[C],
GLU118OE1601036[O], 17[C], 7[P],
TYR120CE188108[P], 34[C], 39[O], 7[N],
TYR120CG841030[O], 15[N], 31[C], 8[P],
TYR120CD1811032[C], 32[O], 9[N], 8[P],
TYR120CD297108[P], 16[N], 34[O], 39[C],
TYR120CE2105109[P], 40[C], 13[N], 43[O],
TYR120CZ104109[P], 37[C], 46[O], 12[N],
LYS122NZ40101[P], 15[C], 13[N], 11[O],
LYS122CG20108[C], 7[O], 5[N],
LYS122CD21108[C], 6[N], 7[O],
LYS122CE28107[N], 9[O], 11[C], 1[P],
ASP124CG6102[C], 2[O], 2[N],
ASP124OD111104[C], 3[O], 4[N],
ASP124OD26102[N], 3[O], 1[C],
ASP127OD11101[N],
ASP128OD2601035[C], 19[N], 6[O],
ASP128OD129109[N], 4[O], 16[C],
ASP128CG401015[N], 4[O], 21[C],
PHE130CD12102[O],
LEU172CD18108[O],
ILE173CG14104[O],
ILE173CG2341012[O], 22[C],
ASP174OD11571072[O], 12[N], 62[C], 11[P],
ASP174CG1411011[P], 68[O], 8[N], 54[C],
ASP174OD21401054[C], 67[O], 8[N], 11[P],
PHE175CG521018[O], 34[C],
PHE175CD2341017[C], 17[O],
PHE175CE11101[O],
PHE175CZ1101[O],
PHE175CE21101[O],
PHE175CD1371020[C], 17[O],
LYS176NZ1141030[O], 26[N], 57[C], 1[P],
LYS176CE1331036[O], 26[N], 71[C],
LYS176CG157101[P], 79[C], 26[N], 51[O],
LYS176CD1401037[O], 26[N], 77[C],
GLU178OE1361011[N], 8[O], 16[C], 1[P],
GLU178OE2591019[N], 13[O], 26[C], 1[P],
GLU178CD461020[C], 13[O], 12[N], 1[P],
GLU178CG401019[C], 11[N], 10[O],
ILE188CG22101[N], 1[C],
ASP191CG28106[N], 10[O], 11[C], 1[P],
ASP191OD1381010[N], 11[O], 16[C], 1[P],
ASP191OD234101[P], 8[O], 10[N], 15[C],
GLU192CG16104[C], 4[N], 7[O], 1[P],
GLU192OE222101[P], 8[O], 7[N], 6[C],
GLU192CD16101[P], 3[C], 5[N], 7[O],
GLU192OE110105[O], 3[N], 2[C],
PHE193CE22102[O],
PHE193CZ2102[O],
SER194OG11102[C], 5[O], 4[N],
PRO195CG1101[O],
PRO195CD1101[O],
ASP196CG23106[N], 13[O], 4[C],
ASP196OD112102[C], 6[O], 4[N],
ASP196OD212104[O], 4[N], 4[C],
ASN197CG1161036[O], 23[N], 57[C],
ASN197ND2721035[C], 18[N], 19[O],
ASN197OD11091020[N], 35[O], 54[C],
CYS198SG611027[O], 1[N], 33[C],
ARG199CZ148108[N], 71[O], 58[C], 11[P],
ARG199CD1241011[P], 67[O], 46[C],
ARG199NE137108[N], 71[O], 47[C], 11[P],
ARG199CG1251011[P], 8[N], 60[O], 46[C],
LEU200CD11101[O],
LEU200CG2101[C], 1[O],
LEU200CD21101[O],
ASP209CG351017[C], 18[O],
ASP209OD1321014[C], 18[O],
ASP209OD2351015[C], 20[O],
LYS210CG351018[O], 4[N], 13[C],
LYS210NZ911022[O], 24[N], 45[C],
LYS210CE881023[O], 20[N], 45[C],
LYS210CD691015[N], 20[O], 34[C],
ASP211CG64103[P], 21[C], 40[O],
ASP211OD2731025[C], 43[O], 5[P],
ASP211OD1981011[P], 34[C], 53[O],
ARG214CD941030[C], 6[N], 48[O], 10[P],
ARG214CZ1881011[P], 79[C], 24[N], 74[O],
ARG214NE1791077[C], 22[N], 69[O], 11[P],
ARG214CG401027[O], 10[C], 3[P],
ARG215CZ5101[P], 4[O],
ARG215CD1101[O],
ARG215NE5101[P], 4[O],
LEU220CD11101[O],
TYR224CE13102[O], 1[C],
TYR224CZ3102[O], 1[C],
Total = 168



Download csv file of statistical distribution of contacts