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: AZA_A_3(2H0F) / Model_13(2H0F/A) = [3.3] Download507.7025.00MISTHILDTNLGKPAAQVEVKLFHTATHELIATAITNQDGRVIDFGIKNLGKDAYQLEFEVAPYFSSQQIKTFFPRVCIQFFIEDTNQHYHIPLLISPFAYSTYRGS
Consensus
[pKd Mean = 3.30]		-507
(s=0)		25
(s=0)		MISTHILDTNLGKPAAQVEVKLFHTATHELIATAITNQDGRVIDFGIKNLGKDAYQLEFEVAPYFSSQQIKTFFPRVCIQFFIEDTNQHYHIPLLISPFAYSTYRGS



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]
SER3CB111[O],
THR4O411[N], 1[O], 2[C],
THR4CA211[O], 1[N],
THR4C512[N], 2[C], 1[O],
THR4N111[O],
HIS5C613[N], 2[C], 1[O],
HIS5CD21015[N], 1[O], 4[C],
HIS5ND11112[O], 4[C], 5[N],
HIS5CB1014[C], 1[O], 5[N],
HIS5CG1011[O], 4[C], 5[N],
HIS5O613[N], 1[O], 2[C],
HIS5CA814[N], 3[C], 1[O],
HIS5NE21115[N], 4[C], 2[O],
HIS5N511[O], 2[C], 2[N],
HIS5CE11112[O], 4[C], 5[N],
ILE6O212[N],
ILE6CA212[N],
ILE6C212[N],
ILE6N512[N], 1[O], 2[C],
LEU7CA313[N],
LEU7CB512[C], 3[N],
LEU7CG814[N], 3[C], 1[O],
LEU7N313[N],
LEU7CD21014[C], 1[O], 5[N],
LEU7CD1813[C], 1[O], 4[N],
ASP39CG311[O], 1[C], 1[N],
ASP39OD1511[O], 2[C], 2[N],
ASP39O411[O], 2[C], 1[N],
ASP39OD2412[C], 1[O], 1[N],
GLY40C111[O],
GLY40O211[O], 1[N],
ARG41CD512[N], 2[C], 1[O],
ARG41NE1115[N], 2[O], 4[C],
ARG41CA111[O],
ARG41CG512[N], 1[O], 2[C],
ARG41CZ1114[C], 2[O], 5[N],
ARG41CB111[O],
HIS91CB512[C], 1[O], 2[N],
HIS91NE21115[N], 4[C], 2[O],
HIS91CD21115[N], 4[C], 2[O],
HIS91ND1713[N], 3[C], 1[O],
HIS91CG814[C], 1[O], 3[N],
HIS91CE11011[O], 4[C], 5[N],
HIS91CA111[O],
ILE92C111[N],
PRO93N612[C], 1[O], 3[N],
PRO93CB911[O], 3[C], 5[N],
PRO93CG1011[O], 4[C], 5[N],
PRO93CA713[N], 3[C], 1[O],
PRO93O212[N],
PRO93CD711[O], 3[C], 3[N],
PRO93C311[C], 2[N],
LEU94C212[N],
LEU94O212[N],
LEU94N311[C], 2[N],
LEU94CA212[N],
LEU95CB111[N],
LEU95CD2513[N], 2[C],
LEU95CG313[N],
LEU95CD1313[N],
LEU95N111[N],
LEU95CA111[N],
TYR104CG313[N],
TYR104CD2513[N], 2[C],
TYR104CE21014[C], 1[O], 5[N],
TYR104CD1313[N],
TYR104CZ1011[O], 4[C], 5[N],
TYR104CE1613[C], 3[N],
GLY106CA814[N], 3[C], 1[O],
GLY106C711[O], 3[C], 3[N],
GLY106N111[N],
SER107OG111[O],
SER107CB812[N], 2[O], 4[C],
SER107C912[O], 4[C], 3[N],
SER107O1114[C], 2[O], 5[N],
SER107CA814[C], 2[O], 2[N],
SER107N1114[C], 2[O], 5[N],
Total = 77



Download csv file of statistical distribution of contacts