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 :C4_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C4_S1
Complex: P1T_A_3(3PC3) / Model_60(3PC3/A) = [7.1] Download985.178.95MISKKSKDKEELKMTAIYNSVTELIGKTPIVKLNKIVPEDSADVFVKLEFFNPGGSVKDRIALSMIEKAEHDGLLKPGDTIIEPTSGNTGIGLSMVGVAKGYKVIIVMPETMSIERRLLMKGYGAELILTPGADGISGSIREAERLAKENGYFLPLQFENEANPLVHEKTTGPEIHQAFGVNGLDAFVAGIGTGGTITGAGRELKRVYPKSRINRGRTSRICYFRRERSGTSQNPRNRYRFCS
Complex: KOU_A_3(3PC4) / Model_59(3PC4/A) = [4.8] Download1078.735.86MISKKSKDKEELKMTAIYNSVTELIGKTPIVKLNKIVPEDSADVFVKLEFFNPGGSVKDRIALSMIEKAEHDGLLKPGDTIIEPTSGNTGIGLSMVGVAKGYKVIIVMPETMSIERRLLMKGYGAELILTPGADGISGSIREAERLAKENGYFLPLQFENEANPLVHEKTTGPEIHQAFGVNGLDAFVAGIGTGGTITGAGRELKRVYPKSRINRGRTSRICYFRRERSGTSQNPRNRYRFCS
Consensus
[pKd Mean = 5.95]		-1031
(s=46)		7
(s=1)		MISKKSKDKEELKMTAIYNSVTELIGKTPIVKLNKIVPEDSADVFVKLEFFNPGGSVKDRIALSMIEKAEHDGLLKPGDTIIEPTSGNTGIGLSMVGVAKGYKVIIVMPETMSIERRLLMKGYGAELILTPGADGISGSIREAERLAKENGYFLPLQFENEANPLVHEKTTGPEIHQAFGVNGLDAFVAGIGTGGTITGAGRELKRVYPKSRINRGRTSRICYFRRERSGTSQNPRNRYRFCS



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]
SER56OG26218[C], 4[N], 4[O],
VAL57CG22622[N], 8[O], 2[P], 14[C],
VAL57CG14024[N], 12[O], 2[P], 22[C],
LYS58CE43215[O], 4[N], 2[P], 22[C],
LYS58CD4324[N], 15[O], 2[P], 22[C],
LYS58CG43222[C], 2[P], 4[N], 15[O],
LYS58NZ4224[N], 15[O], 2[P], 21[C],
ILE61CG2826[O], 2[P],
ILE61CG11826[C], 2[P], 2[N], 8[O],
ILE61CD12228[C], 2[P], 2[N], 10[O],
GLU83CG522[C], 3[O],
GLU83CD222[O],
GLU83OE2422[O], 2[C],
PRO84CG121[O],
THR85OG11927[O], 2[N], 10[C],
THR85CG21126[C], 5[O],
SER86OG37211[O], 4[N], 22[C],
ASN88CG3124[N], 7[O], 20[C],
ASN88OD124214[C], 4[N], 6[O],
ASN88ND235222[C], 9[O], 4[N],
THR89CG21427[C], 5[O], 2[N],
THR89OG13222[N], 13[O], 2[P], 15[C],
ILE91CD1222[O],
ILE91CG1222[O],
ILE106CG2121[O],
MET108SD424[O],
MET108CG424[O],
PRO109CD323[O],
MET112CG424[O],
MET112CE924[C], 5[O],
MET112SD822[C], 6[O],
ARG116CG424[O],
ARG116CD824[O], 4[C],
ARG116NE1622[N], 5[O], 9[C],
ARG116CZ25214[C], 7[O], 4[N],
MET120CE424[O],
GLN157OE13322[N], 15[O], 2[P], 14[C],
GLN157NE22128[O], 2[N], 2[P], 9[C],
GLN157CG1627[O], 2[N], 7[C],
GLN157CD23210[O], 2[N], 9[C], 2[P],
PHE158CD1523[O], 2[C],
PHE158CD2725[O], 2[C],
PHE158CG321[O], 2[C],
PHE158CE1923[O], 6[C],
PHE158CZ1125[O], 6[C],
PHE158CE21125[O], 6[C],
ASN163ND21722[P], 5[C], 10[O],
ASN163OD11122[P], 1[C], 8[O],
ASN163CG1122[P], 1[C], 8[O],
PRO164CD222[O],
VAL166CG1222[O],
HIS167NE21228[O], 2[C], 2[P],
HIS167ND1624[O], 2[P],
HIS167CE11022[P], 8[O],
HIS167CG624[O], 2[P],
HIS167CD21022[P], 8[O],
ILE191CD1522[P], 1[C], 2[O],
ILE191CG11528[O], 2[P], 5[C],
ILE191CG21522[P], 5[C], 8[O],
THR193OG131213[O], 2[N], 2[P], 14[C],
THR193CG231214[C], 2[P], 2[N], 13[O],
THR196OG12728[O], 4[N], 13[C], 2[P],
THR196CG21628[O], 6[C], 2[P],
ILE197CD1222[O],
ILE197CG1222[O],
ILE197CG2922[P], 7[O],
THR198OG1424[O],
Total = 67



Download csv file of statistical distribution of contacts