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 :C1_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 C1_S1
Complex: NAD_I_9(1P9L) / Model_21(1P9L/B) = [11.2] Download1756.3120.92MSIRVIIAGFKGKMGQAACQMVLTDPDLDLVAVLDPFESESEWQGIPVFKDKADLAGFEADVWVDFTTPAVAYENTRFALENGFAPVVGTTGFTSEEIAELKEFSRAQDLGGLIAPNFALGAVLLMQFATQAAKYFPNVEIIELHHDKKKDAPSGTAIKTAELMAEVRESIQQGAADEEELIAGARGADFDGMRIHSVRLPGLVAHQEVIFGNQGEGLTLRHDSYDRISFMTGVNLGIKEVVKRHELVYGLEHLL
Complex: NDP_E_5(1C3V) / Model_2(1C3V/A) = [10.7] Download1790.9221.14MSIRVIIAGFKGKMGQAACQMVLTDPDLDLVAVLDPFESESEWQGIPVFKDKADLAGFEADVWVDFTTPAVAYENTRFALENGFAPVVGTTGFTSEEIAELKEFSRAQDLGGLIAPNFALGAVLLMQFATQAAKYFPNVEIIELHHDKKKDAPSGTAIKTAELMAEVRESIQQGAADEEELIAGARGADFDGMRIHSVRLPGLVAHQEVIFGNQGEGLTLRHDSYDRISFMTGVNLGIKEVVKRHELVYGLEHLL
Complex: NAP_A_3(5EES) / Model_72(5EES/A) = [10.0] Download1458.0822.83MSIRVIIAGFKGKMGQAACQMVLTDPDLDLVAVLDPFESESEWQGIPVFKDKADLAGFEADVWVDFTTPAVAYENTRFALENGFAPVVGTTGFTSEEIAELKEFSRAQDLGGLIAPNFALGAVLLMQFATQAAKYFPNVEIIELHHDKKKDAPSGTAIKTAELMAEVRESIQQGAADEEELIAGARGADFDGMRIHSVRLPGLVAHQEVIFGNQGEGLTLRHDSYDRISFMTGVNLGIKEVVKRHELVYGLEHLL
Consensus
[pKd Mean = 10.63]
-1668
(s=149)
21
(s=1)
MSIRVIIAGFKGKMGQAACQMVLTDPDLDLVAVLDPFESESEWQGIPVFKDKADLAGFEADVWVDFTTPAVAYENTRFALENGFAPVVGTTGFTSEEIAELKEFSRAQDLGGLIAPNFALGAVLLMQFATQAAKYFPNVEIIELHHDKKKDAPSGTAIKTAELMAEVRESIQQGAADEEELIAGARGADFDGMRIHSVRLPGLVAHQEVIFGNQGEGLTLRHDSYDRISFMTGVNLGIKEVVKRHELVYGLEHLL



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]
ILE7CG2131[N],
PHE10CG131[O],
LYS11CD1638[C], 6[O], 2[N],
LYS11CG30312[C], 12[O], 2[P], 4[N],
LYS11CE434[O],
LYS11NZ131[O],
LYS13CD3436[P], 21[O], 7[C],
LYS13NZ45319[C], 21[O], 5[P],
LYS13CE3636[P], 10[C], 20[O],
LYS13CG37322[O], 9[C], 6[P],
MET14CG7736[P], 30[O], 35[C], 6[N],
MET14SD57329[C], 19[O], 3[P], 6[N],
MET14CE5235[N], 4[P], 27[C], 16[O],
GLN16OE1531[P], 4[O],
GLN16CD636[O],
GLN16CG1239[O], 3[C],
GLN16NE2634[O], 2[C],
LEU34CD21438[N], 6[C],
LEU34CD11036[N], 4[C],
LEU34CG1337[C], 6[N],
ASP35OD14932[P], 23[C], 13[O], 11[N],
ASP35OD252311[N], 2[P], 16[O], 23[C],
ASP35CG55313[O], 27[C], 3[P], 12[N],
PRO36CG2235[N], 10[C], 6[O], 1[P],
PRO36CD22310[C], 6[O], 1[P], 5[N],
PHE37CZ534[O], 1[P],
PHE37CE2231[O], 1[P],
PHE37CD2131[O],
PHE37CD1531[P], 4[O],
PHE37CG231[P], 1[O],
PHE37CE1534[O], 1[P],
GLN44CG38310[N], 18[C], 9[O], 1[P],
GLN44OE139310[N], 10[O], 18[C], 1[P],
GLN44NE22938[N], 14[C], 6[O], 1[P],
GLN44CD3731[P], 17[C], 9[O], 10[N],
ILE46CD1533[N], 2[C],
ILE46CG2533[N], 2[C],
ILE46CG1934[N], 5[C],
VAL48CG1834[N], 4[C],
LYS50CD131[C],
LYS50CG231[N], 1[C],
LYS52CD432[C], 2[N],
LYS52NZ232[N],
LYS52CE332[N], 1[C],
LYS52CG432[N], 2[C],
TRP63NE1331[C], 2[N],
TRP63CZ2632[N], 4[C],
TRP63CZ3131[C],
TRP63CE2332[N], 1[C],
ASP65CG2437[N], 3[O], 14[C],
ASP65OD152315[N], 28[C], 9[O],
ASP65OD221312[C], 9[N],
PHE66CG7634[P], 28[O], 38[C], 6[N],
PHE66CE257318[O], 31[C], 2[P], 6[N],
PHE66CD26536[N], 3[P], 35[C], 21[O],
PHE66CD15936[N], 4[P], 32[C], 17[O],
PHE66CE15031[P], 14[O], 29[C], 6[N],
PHE66CZ5036[N], 12[O], 31[C], 1[P],
THR67OG166339[C], 12[O], 15[N],
THR67CG269337[C], 17[O], 15[N],
THR68OG166316[O], 34[C], 3[P], 13[N],
THR68CG290315[N], 41[C], 28[O], 6[P],
PRO69CG2339[O], 14[C],
PRO69CD26315[C], 11[O],
VAL71CG14331[P], 6[O], 21[C], 15[N],
VAL71CG244315[N], 4[O], 25[C],
GLU74OE11235[C], 7[N],
GLU74CD833[C], 5[N],
GLU74CG533[N], 2[C],
GLU74OE2732[C], 5[N],
ASN75ND231314[N], 1[O], 16[C],
ASN75OD130315[C], 15[N],
ASN75CG28314[C], 14[N],
VAL88CG1634[O], 2[N],
THR90CG24333[N], 24[C], 16[O],
THR90OG153328[C], 19[O], 1[P], 5[N],
THR91OG151333[C], 13[O], 5[N],
THR91CG253333[C], 14[O], 6[N],
PHE93CE2131[O],
ILE114CG2332[N], 1[O],
PRO116CG933[N], 3[O], 3[C],
PRO116CD933[C], 3[O], 3[N],
ASN117CG2435[N], 3[O], 16[C],
ASN117ND22335[N], 3[O], 15[C],
ASN117OD12133[N], 15[C], 3[O],
PHE118CG2234[N], 15[C], 3[O],
PHE118CD12335[N], 3[O], 15[C],
PHE118CE119311[C], 3[O], 5[N],
PHE118CD22134[N], 13[C], 4[O],
PHE118CE21534[N], 3[O], 8[C],
PHE118CZ1539[C], 3[O], 3[N],
VAL123CG2131[N],
HIS145NE2931[N], 6[C], 2[O],
HIS145CG131[O],
HIS145CD21031[N], 7[C], 2[O],
HIS146CD21535[C], 8[O], 2[P],
HIS146CE128314[O], 10[C], 4[P],
HIS146CG432[P], 2[O],
HIS146NE23232[N], 4[P], 13[O], 13[C],
HIS146ND1937[O], 2[P],
LYS148NZ333[O],
LYS148CE232[O],
LYS148CD1238[O], 4[P],
LYS148CG635[O], 1[P],
LYS149CG2132[N], 10[C], 8[O], 1[P],
LYS149CD1732[N], 6[O], 9[C],
LYS149NZ3332[N], 1[P], 20[C], 10[O],
LYS149CE2336[O], 15[C], 2[N],
LYS150CE1333[P], 3[C], 7[O],
LYS150NZ2138[C], 9[O], 3[P], 1[N],
LYS150CG1131[P], 8[O], 2[C],
LYS150CD1132[P], 7[O], 2[C],
ASP151OD119310[C], 7[O], 2[N],
ASP151OD21332[N], 4[O], 7[C],
ASP151CG1134[O], 7[C],
THR156CG2131[O],
THR156OG11432[O], 9[C], 3[N],
VAL204CG1232[C],
SER224OG632[O], 4[C],
ARG227CG1432[P], 6[O], 6[C],
ARG227CD19310[O], 6[C], 2[P], 1[N],
ARG227CZ18310[O], 4[C], 4[P],
ARG227NE2532[N], 8[C], 11[O], 4[P],
ILE228CG1231[C], 1[O],
ILE228CD1131[O],
SER229OG533[C], 2[O],
PHE230CE13235[O], 21[C], 6[N],
PHE230CD129319[C], 4[O], 6[N],
PHE230CG28319[C], 3[O], 6[N],
PHE230CZ31321[C], 4[O], 6[N],
PHE230CE23336[N], 1[P], 19[C], 7[O],
PHE230CD23236[N], 7[O], 19[C],
VAL234CG21539[C], 3[O], 3[N],
LEU251CD2432[N], 2[O],
Total = 134



Download csv file of statistical distribution of contacts