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 :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: CIT_A_4(3P4E) / Model_4(3P4E/A) = [4.2] Download631.96-2.93MTNKNAYAQSGVDVEAGYEVVERIKKHVARTERAGVMGALGGFGGMFDLSKTGVKEPVLISGTDGVGTKLMLAIKYDKHDTIGQDCVAMCVNDIIAAGAEPLYFLDYVATGKNEPAKLEQVVAGVAEGCVQAGAALIGGETAEMPGMYGEDDYDLAGFAVGVAEKSQIIDGSKVVEGDVLLGLVSSGIHSNGYSLVRRVFADYTGEEVLPELEGKKLKEVLLEPTRIYVKAVLPLIKEELVNGIAHITGGGFIENVPRMFADDLAAEIDESKVPVLPIFKALEKYGQIKHEEMFEIFNMGVGLMLAVSPENVERVKELLDEAVYEIGRIVKKENESVIIK
Consensus
[pKd Mean = 4.20]
-631
(s=0)
-2
(s=0)
MTNKNAYAQSGVDVEAGYEVVERIKKHVARTERAGVMGALGGFGGMFDLSKTGVKEPVLISGTDGVGTKLMLAIKYDKHDTIGQDCVAMCVNDIIAAGAEPLYFLDYVATGKNEPAKLEQVVAGVAEGCVQAGAALIGGETAEMPGMYGEDDYDLAGFAVGVAEKSQIIDGSKVVEGDVLLGLVSSGIHSNGYSLVRRVFADYTGEEVLPELEGKKLKEVLLEPTRIYVKAVLPLIKEELVNGIAHITGGGFIENVPRMFADDLAAEIDESKVPVLPIFKALEKYGQIKHEEMFEIFNMGVGLMLAVSPENVERVKELLDEAVYEIGRIVKKENESVIIK



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]
THR68CG2612[C], 4[O],
THR68OG11216[C], 6[O],
ILE188CG1413[O], 1[C],
ILE188CD1613[O], 3[C],
ASN191ND21317[O], 6[C],
ASN191CG1316[C], 7[O],
ASN191OD11015[C], 5[O],
TYR193CD1211[C], 1[O],
TYR193CG614[O], 2[C],
TYR193CE2512[C], 3[O],
TYR193CD2714[O], 3[C],
SER194OG1316[C], 7[O],
LEU195CD1211[C], 1[O],
LEU195CD2412[O], 2[C],
LEU195CG412[C], 2[O],
VAL196CG2311[C], 2[O],
ARG198CD211[C], 1[O],
ARG198CG111[O],
ARG198NE211[C], 1[O],
ARG198CZ211[O], 1[C],
THR248OG1212[O],
ASN255ND2111[O],
GLU292CD111[O],
GLU292OE2311[O], 2[C],
GLU292CG111[O],
ILE296CD11014[O], 6[C],
ILE296CG21115[O], 6[C],
ILE296CG1815[C], 3[O],
PHE297CE1512[C], 3[O],
PHE297CD2211[C], 1[O],
PHE297CE2211[O], 1[C],
PHE297CZ512[C], 3[O],
PHE297CG311[C], 2[O],
PHE297CD1512[C], 3[O],
Total = 34



Download csv file of statistical distribution of contacts