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 :C7_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 C7_S1
Complex: 6VX_A_2(5KQG) / Model_15(5KQG/A) = [7.4] Download783.9710.47MTKILFVCLGNICRSPMAEGLLRKRIALEGREAEFFVDSAATSTYEVGKTPHPGTKKILNQEKVDMTNMVARQITPHDFETFDWIIGMDQENVEELKRRAPRSAQGKIHLFLSSIPGKEKENVPDPYYTNNFDETYHLITEGLNHWWNIWIDENKITNNL
Complex: 6VY_A_2(5KQL) / Model_16(5KQL/A) = [7.2] Download711.0011.29MTKILFVCLGNICRSPMAEGLLRKRIALEGREAEFFVDSAATSTYEVGKTPHPGTKKILNQEKVDMTNMVARQITPHDFETFDWIIGMDQENVEELKRRAPRSAQGKIHLFLSSIPGKEKENVPDPYYTNNFDETYHLITEGLNHWWNIWIDENKITNNL
Complex: B85_A_2(4Z9B) / Model_9(4Z9B/A) = [5.4] Download423.8110.15MTKILFVCLGNICRSPMAEGLLRKRIALEGREAEFFVDSAATSTYEVGKTPHPGTKKILNQEKVDMTNMVARQITPHDFETFDWIIGMDQENVEELKRRAPRSAQGKIHLFLSSIPGKEKENVPDPYYTNNFDETYHLITEGLNHWWNIWIDENKITNNL
Complex: MPO_D_14(4LRQ) / Model_26(4LRQ/D) = [5.0] Download510.3510.15MTKILFVCLGNICRSPMAEGLLRKRIALEGREAEFFVDSAATSTYEVGKTPHPGTKKILNQEKVDMTNMVARQITPHDFETFDWIIGMDQENVEELKRRAPRSAQGKIHLFLSSIPGKEKENVPDPYYTNNFDETYHLITEGLNHWWNIWIDENKITNNL
Complex: 4NP_D_4(1D1Q) / Model_48(1D1Q/A) = [4.4] Download625.117.21MTKILFVCLGNICRSPMAEGLLRKRIALEGREAEFFVDSAATSTYEVGKTPHPGTKKILNQEKVDMTNMVARQITPHDFETFDWIIGMDQENVEELKRRAPRSAQGKIHLFLSSIPGKEKENVPDPYYTNNFDETYHLITEGLNHWWNIWIDENKITNNL
Consensus
[pKd Mean = 5.88]		-610
(s=130)		9
(s=1)		MTKILFVCLGNICRSPMAEGLLRKRIALEGREAEFFVDSAATSTYEVGKTPHPGTKKILNQEKVDMTNMVARQITPHDFETFDWIIGMDQENVEELKRRAPRSAQGKIHLFLSSIPGKEKENVPDPYYTNNFDETYHLITEGLNHWWNIWIDENKITNNL



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]
VAL7CG1383[O],
CYS8SG76827[O], 4[N], 6[S], 37[C], 2[P],
LEU9CD2113864[C], 2[P], 7[S], 8[N], 32[O],
LEU9CG10982[P], 60[C], 32[O], 7[S], 8[N],
LEU9CD191851[C], 2[P], 7[S], 8[N], 23[O],
ASN11ND23082[P], 6[S], 22[O],
ASN11CG2486[S], 16[O], 2[P],
ASN11OD1888[O],
ILE12CG1110863[C], 2[P], 8[N], 7[S], 30[O],
ILE12CD111388[N], 7[S], 31[O], 2[P], 65[C],
ILE12CG293830[O], 5[N], 7[S], 49[C], 2[P],
CYS13SG9886[S], 7[N], 30[O], 2[P], 53[C],
ARG14CG6682[N], 6[S], 27[O], 2[P], 29[C],
ARG14CZ79827[O], 5[N], 6[S], 39[C], 2[P],
ARG14CD6382[P], 26[C], 27[O], 2[N], 6[S],
ARG14NE8086[S], 4[N], 27[O], 2[P], 41[C],
SER15OG3586[S], 25[O], 2[P], 2[C],
PRO16CG3582[P], 3[C], 24[O], 6[S],
PRO16CD4382[P], 10[C], 6[S], 25[O],
SER39OG181[O],
THR42OG11284[C], 8[O],
SER43OG6881[P], 40[C], 4[S], 5[N], 18[O],
TYR45CD15487[N], 1[S], 7[O], 39[C],
TYR45CE143831[C], 1[S], 6[N], 5[O],
TYR45CD25785[O], 7[N], 1[S], 44[C],
TYR45CE25287[N], 1[S], 5[O], 39[C],
TYR45CZ3981[S], 5[N], 3[O], 30[C],
TYR45CG62847[C], 8[N], 1[S], 6[O],
GLU46CG10488[N], 7[S], 23[O], 2[P], 64[C],
GLU46OE164847[C], 4[N], 1[S], 12[O],
GLU46CD9081[P], 62[C], 14[O], 8[N], 5[S],
GLU46OE286863[C], 13[O], 8[N], 2[S],
LYS49CE484[C],
LYS49NZ888[C],
LYS49CD585[C],
HIS52NE218818[C],
HIS52CG4089[O], 31[C],
HIS52CE113813[C],
HIS52CD23583[N], 6[O], 26[C],
HIS52ND122822[C],
PRO53CD484[C],
PRO53CG282[C],
THR55CG21288[C], 4[O],
THR55OG137817[O], 4[S], 15[C], 1[P],
MET69CE181[O],
MET88SD1782[P], 1[S], 14[O],
MET88CG34825[O], 6[S], 1[C], 2[P],
MET88CE1189[O], 1[S], 1[P],
ASP89CG989[O],
ASP89OD1585[O],
ASP89OD23082[P], 6[C], 6[S], 16[O],
GLU91OE1181[C],
ASN92ND23186[S], 19[O], 2[P], 4[C],
ASN92CG21815[O], 4[S], 2[P],
ASN92OD128818[O], 6[S], 2[C], 2[P],
VAL123CG1888[O],
ASP125OD111288[N], 7[S], 30[O], 2[P], 65[C],
ASP125CG111830[O], 8[N], 7[S], 64[C], 2[P],
ASP125OD2117831[O], 7[S], 8[N], 69[C], 2[P],
PRO126CD81828[O], 6[S], 4[N], 41[C], 2[P],
PRO126CG6982[P], 34[C], 25[O], 2[N], 6[S],
TYR127CG116870[C], 1[P], 8[N], 7[S], 30[O],
TYR127CE110588[N], 7[S], 19[O], 1[P], 70[C],
TYR127CD1117870[C], 2[P], 8[N], 7[S], 30[O],
TYR127CD29681[P], 70[C], 12[O], 5[S], 8[N],
TYR127CZ86870[C], 8[N], 1[S], 7[O],
TYR127CE28687[O], 8[N], 1[S], 70[C],
TYR128CE13585[O], 5[N], 25[C],
TYR128CZ4788[N], 5[O], 34[C],
TYR128CG30820[C], 4[O], 6[N],
TYR128CD249836[C], 8[N], 5[O],
TYR128CD12785[N], 5[O], 17[C],
TYR128CE259845[C], 8[N], 1[S], 5[O],
THR129CG2484[C],
THR129OG1686[C],
PHE132CD2181[O],
PHE132CZ682[O], 4[C],
PHE132CE2582[O], 2[C], 1[P],
THR135CG2181[O],
THR135OG1181[O],
TYR136CE2181[O],
TYR136CD2181[O],
ILE139CG2181[O],
ILE139CD1181[O],
ILE139CG1181[O],
Total = 85



Download csv file of statistical distribution of contacts