Binding Site Information :
Doc...
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 :C1_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 C1_S1
Complex: XG4_A_10(4IR9) / Model_23(4IR9/A) = [6.1] Download1417.5818.91MMELQFPLHNDTSRKIIHIDMDAFFASVEERDHPEFRGHPLVIARHPSDTGGRGVVTTANYEARKFGIHSAMSAQKAYELCPQAIFKPGDHHKYSDISKQVREVFYRYTDIVEPVSIDEAYLDVTENKINCKSAIKIARMIQADIWESVQLTCSAGVSYNKFLAKLASDYQKPRGITVVAPQDAVPFLKALPIEKFHGVGKKTVPRMHELGIYTGKDLYECTEMMLIRNFGKMGYSLYRKVRGIHDSPVNVTRERKSVGKEHTYGQPLQTEEAVLTQLRQLAEKVEEALRRVQKHGKTVVLKVRYTDYSTVTKRVTLPEYIYKKEALFYQASLIWEEILGVEKGIRLLGITLTNLDPMTYENIVLPLWENQEI
Complex: DZ4_F_7(4IRD) / Model_6(4IRD/F) = [5.2] Download1126.0317.90MMELQFPLHNDTSRKIIHIDMDAFFASVEERDHPEFRGHPLVIARHPSDTGGRGVVTTANYEARKFGIHSAMSAQKAYELCPQAIFKPGDHHKYSDISKQVREVFYRYTDIVEPVSIDEAYLDVTENKINCKSAIKIARMIQADIWESVQLTCSAGVSYNKFLAKLASDYQKPRGITVVAPQDAVPFLKALPIEKFHGVGKKTVPRMHELGIYTGKDLYECTEMMLIRNFGKMGYSLYRKVRGIHDSPVNVTRERKSVGKEHTYGQPLQTEEAVLTQLRQLAEKVEEALRRVQKHGKTVVLKVRYTDYSTVTKRVTLPEYIYKKEALFYQASLIWEEILGVEKGIRLLGITLTNLDPMTYENIVLPLWENQEI
Complex: 0KX_A_7(4Q43) / Model_3(4Q43/A) = [4.8] Download1198.2119.70MMELQFPLHNDTSRKIIHIDMDAFFASVEERDHPEFRGHPLVIARHPSDTGGRGVVTTANYEARKFGIHSAMSAQKAYELCPQAIFKPGDHHKYSDISKQVREVFYRYTDIVEPVSIDEAYLDVTENKINCKSAIKIARMIQADIWESVQLTCSAGVSYNKFLAKLASDYQKPRGITVVAPQDAVPFLKALPIEKFHGVGKKTVPRMHELGIYTGKDLYECTEMMLIRNFGKMGYSLYRKVRGIHDSPVNVTRERKSVGKEHTYGQPLQTEEAVLTQLRQLAEKVEEALRRVQKHGKTVVLKVRYTDYSTVTKRVTLPEYIYKKEALFYQASLIWEEILGVEKGIRLLGITLTNLDPMTYENIVLPLWENQEI
Complex: TTP_A_9(2OH2) / Model_59(2OH2/A) = [4.8] Download1269.3620.32MMELQFPLHNDTSRKIIHIDMDAFFASVEERDHPEFRGHPLVIARHPSDTGGRGVVTTANYEARKFGIHSAMSAQKAYELCPQAIFKPGDHHKYSDISKQVREVFYRYTDIVEPVSIDEAYLDVTENKINCKSAIKIARMIQADIWESVQLTCSAGVSYNKFLAKLASDYQKPRGITVVAPQDAVPFLKALPIEKFHGVGKKTVPRMHELGIYTGKDLYECTEMMLIRNFGKMGYSLYRKVRGIHDSPVNVTRERKSVGKEHTYGQPLQTEEAVLTQLRQLAEKVEEALRRVQKHGKTVVLKVRYTDYSTVTKRVTLPEYIYKKEALFYQASLIWEEILGVEKGIRLLGITLTNLDPMTYENIVLPLWENQEI
Complex: DGT_A_7(2W7O) / Model_60(2W7O/A) = [4.5] Download1210.8315.46MMELQFPLHNDTSRKIIHIDMDAFFASVEERDHPEFRGHPLVIARHPSDTGGRGVVTTANYEARKFGIHSAMSAQKAYELCPQAIFKPGDHHKYSDISKQVREVFYRYTDIVEPVSIDEAYLDVTENKINCKSAIKIARMIQADIWESVQLTCSAGVSYNKFLAKLASDYQKPRGITVVAPQDAVPFLKALPIEKFHGVGKKTVPRMHELGIYTGKDLYECTEMMLIRNFGKMGYSLYRKVRGIHDSPVNVTRERKSVGKEHTYGQPLQTEEAVLTQLRQLAEKVEEALRRVQKHGKTVVLKVRYTDYSTVTKRVTLPEYIYKKEALFYQASLIWEEILGVEKGIRLLGITLTNLDPMTYENIVLPLWENQEI
Consensus
[pKd Mean = 5.08]
-1244
(s=97)
18
(s=1)
MMELQFPLHNDTSRKIIHIDMDAFFASVEERDHPEFRGHPLVIARHPSDTGGRGVVTTANYEARKFGIHSAMSAQKAYELCPQAIFKPGDHHKYSDISKQVREVFYRYTDIVEPVSIDEAYLDVTENKINCKSAIKIARMIQADIWESVQLTCSAGVSYNKFLAKLASDYQKPRGITVVAPQDAVPFLKALPIEKFHGVGKKTVPRMHELGIYTGKDLYECTEMMLIRNFGKMGYSLYRKVRGIHDSPVNVTRERKSVGKEHTYGQPLQTEEAVLTQLRQLAEKVEEALRRVQKHGKTVVLKVRYTDYSTVTKRVTLPEYIYKKEALFYQASLIWEEILGVEKGIRLLGITLTNLDPMTYENIVLPLWENQEI



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]
HIS18NE2696[O],
HIS18CE114913[O], 1[P],
HIS18ND1494[O],
ASP20CG128927[P], 4[N], 11[C], 86[O],
ASP20OD1153998[O], 27[P], 4[N], 24[C],
ASP20OD2133914[C], 4[N], 27[P], 88[O],
MET21CG3899[C], 3[P], 26[O],
MET21CE292[O],
MET21SD595[O],
ASP22OD251938[O], 13[P],
ASP22CG63917[P], 46[O],
ASP22OD152913[P], 39[O],
PHE24CE263929[O], 34[C],
PHE24CE136919[C], 17[O],
PHE24CD177941[O], 8[P], 1[N], 27[C],
PHE24CZ35916[O], 19[C],
PHE24CG122936[C], 5[N], 14[P], 67[O],
PHE24CD2110947[O], 14[P], 9[N], 40[C],
PHE25CG14199[P], 21[N], 64[C], 47[O],
PHE25CZ143944[O], 3[P], 74[C], 22[N],
PHE25CE1141946[O], 11[P], 19[N], 65[C],
PHE25CE2152980[C], 26[N], 3[P], 43[O],
PHE25CD2153945[O], 7[P], 25[N], 76[C],
PHE25CD1132946[O], 59[C], 16[N], 11[P],
SER27OG1794[P], 13[O],
VAL28CG2797[O],
ILE43CD11899[O], 9[C],
ILE43CG245911[O], 28[C], 6[N],
ILE43CG119912[C], 7[O],
ARG45CG792[N], 5[C],
ARG45NE991[O], 3[N], 5[C],
ARG45CZ1091[O], 3[N], 6[C],
ARG45CD1196[C], 4[N], 1[O],
SER48OG191[N],
VAL55CG13397[O], 13[C], 13[N],
VAL55CG24296[O], 15[N], 21[C],
VAL56CG14295[O], 11[N], 26[C],
VAL56CG2493[N], 1[C],
THR57CG2163938[N], 83[C], 4[P], 38[O],
THR57OG1139928[O], 32[N], 79[C],
THR58CG2207925[P], 25[N], 76[C], 81[O],
THR58OG1237926[P], 32[N], 83[C], 96[O],
TYR61CE141910[P], 31[O],
TYR61CE252939[O], 13[P],
TYR61CZ52941[O], 11[P],
TYR61CG1692[P], 14[O],
TYR61CD234926[O], 8[P],
TYR61CD129922[O], 7[P],
ARG64CG2492[P], 22[O],
ARG64NE85962[O], 18[P], 4[N], 1[C],
ARG64CZ127984[O], 11[C], 5[N], 27[P],
ARG64CD5691[C], 2[N], 16[P], 37[O],
HIS69ND1191[O],
SER70OG248996[O], 88[C], 39[N], 25[P],
TYR94CD128918[C], 10[O],
TYR94CG2398[O], 15[C],
TYR94CD223913[C], 10[O],
TYR94CZ1597[O], 8[C],
TYR94CE12399[O], 14[C],
TYR94CE21998[O], 11[C],
VAL115CG2292[O],
SER116OG10298[N], 42[C], 8[P], 44[O],
ILE117CG131923[C], 8[O],
ILE117CD141930[C], 11[O],
ILE117CG239916[O], 2[P], 21[C],
ASP118CG189995[O], 53[C], 14[N], 27[P],
ASP118OD2193953[C], 14[N], 27[P], 99[O],
ASP118OD1190927[P], 16[N], 56[C], 91[O],
GLU119OE19392[N], 18[C], 16[P], 57[O],
GLU119CD100918[C], 6[N], 19[P], 57[O],
GLU119OE2104961[O], 20[C], 5[N], 18[P],
GLU119CG89916[C], 3[N], 18[P], 52[O],
THR152OG1898[O],
SER154OG3399[P], 24[O],
LYS165CG292[O],
LYS165CD292[O],
LYS165CE20916[O], 3[P], 1[C],
LYS165NZ2895[P], 1[C], 22[O],
SER168OG1191[P], 10[O],
ASP169OD184921[P], 3[N], 1[C], 59[O],
ASP169OD252911[P], 1[C], 40[O],
ASP169CG57945[O], 1[C], 11[P],
LYS172CD9791[C], 4[N], 26[P], 66[O],
LYS172NZ11794[C], 4[N], 27[P], 82[O],
LYS172CE10794[N], 27[P], 76[O],
LYS172CG65950[O], 15[P],
PRO173CG1592[P], 13[O],
PRO173CD1692[P], 14[O],
HIS197ND1191[O],
HIS197CE1191[O],
Total = 90



Download csv file of statistical distribution of contacts