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 :C2_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 C2_S1
Complex: ADP_A_2(5DGX) / Model_41(5DGX/A) = [6.7] Download713.4813.12MEKKKTLNTRALIRFWKMIKPEHKYFYGLFLCSLFGNLLVVAMPLIMGIGIDDLLSEIRKTGIGQLSFSDIKQALLFPVLLLIGCSVLSSITSFIQERTMAALSEKITLRVRKEITKKFKTLPMSFFDNHQVGDIISRTTTGLNQLSQVLLTGINQFFTSVVTIAAAGLMLFYIESKLTLLVLLLIVGSSIVTTKIANKNKQISEQNQYELGVLNNRMEEILAGNLVVKTFNQQAHAEAAIHEVNKKQYNAFKRAQFMNFAIYPAIRFINQLAFIISAVFGAMLVLSGGVTIGFLQAYLQYINQISEPISTASYVINSIQSAMAAIDRIFEILDETDEIPDLPDARLLEQPKGKIAFKNVQFGYTSDKILMNQVDFSVKPKQTVAIVGPTGAGKTTLVNLLMRFYELNKGKIEFDGLDITKLSRGELRRSFGMVLQNTWLFEGTVADNIAYGKMDATREQIIEAAEIAQCDHFIRTLPDGYDTIISSENGTLSQGQQQLLTIARVILANPPVVILDEATSSVDTRTEALIQQAMEAVTKDRTSFVIAHRLSTIENADMILVMKNGDIVEKGTHSELLQSPTLYASLYNSQFQIA
Consensus
[pKd Mean = 6.70]		-713
(s=0)		13
(s=0)		MEKKKTLNTRALIRFWKMIKPEHKYFYGLFLCSLFGNLLVVAMPLIMGIGIDDLLSEIRKTGIGQLSFSDIKQALLFPVLLLIGCSVLSSITSFIQERTMAALSEKITLRVRKEITKKFKTLPMSFFDNHQVGDIISRTTTGLNQLSQVLLTGINQFFTSVVTIAAAGLMLFYIESKLTLLVLLLIVGSSIVTTKIANKNKQISEQNQYELGVLNNRMEEILAGNLVVKTFNQQAHAEAAIHEVNKKQYNAFKRAQFMNFAIYPAIRFINQLAFIISAVFGAMLVLSGGVTIGFLQAYLQYINQISEPISTASYVINSIQSAMAAIDRIFEILDETDEIPDLPDARLLEQPKGKIAFKNVQFGYTSDKILMNQVDFSVKPKQTVAIVGPTGAGKTTLVNLLMRFYELNKGKIEFDGLDITKLSRGELRRSFGMVLQNTWLFEGTVADNIAYGKMDATREQIIEAAEIAQCDHFIRTLPDGYDTIISSENGTLSQGQQQLLTIARVILANPPVVILDEATSSVDTRTEALIQQAMEAVTKDRTSFVIAHRLSTIENADMILVMKNGDIVEKGTHSELLQSPTLYASLYNSQFQIA



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]
PHE362CE21412[O], 7[C], 5[N],
PHE362CD21116[C], 3[N], 2[O],
PHE362CZ613[N], 3[C],
TYR364CE12317[O], 1[P], 10[C], 5[N],
TYR364CD12215[N], 10[C], 1[P], 6[O],
TYR364CG2015[O], 10[C], 5[N],
TYR364CD218110[C], 5[N], 3[O],
TYR364CE22014[O], 1[P], 10[C], 5[N],
TYR364CZ2216[O], 1[P], 10[C], 5[N],
THR365OG1412[N], 2[C],
THR365CG2412[C], 2[N],
ASP367OD21814[O], 4[N], 10[C],
ASP367CG1613[N], 9[C], 4[O],
ASP367OD11212[N], 7[C], 3[O],
ILE369CD12214[N], 10[C], 1[P], 7[O],
ILE369CG22217[O], 1[P], 10[C], 4[N],
ILE369CG11818[C], 3[N], 6[O], 1[P],
LEU370CG712[C], 4[O], 1[P],
LEU370CD2614[O], 1[P], 1[C],
LEU370CD1211[O], 1[C],
ILE386CG2212[O],
PRO389CD111[O],
PRO389CG111[O],
THR390OG1514[O], 1[P],
THR390CG21514[C], 2[P], 9[O],
LYS394CE816[O], 2[P],
LYS394CG1011[C], 7[O], 2[P],
LYS394NZ1011[C], 7[O], 2[P],
LYS394CD712[P], 5[O],
THR395OG11112[C], 7[O], 2[P],
THR395CG21217[O], 2[P], 2[C], 1[N],
THR396OG12715[N], 10[C], 2[P], 10[O],
THR396CG21611[P], 6[O], 2[N], 7[C],
VAL398CG2111[O],
ASN399CG212[O],
ASN399OD1111[O],
ASN399ND2611[N], 1[C], 1[P], 3[O],
TYR405CG212[N],
TYR405CD2613[C], 2[N], 1[O],
TYR405CE2914[N], 4[C], 1[O],
TYR405CE1813[N], 5[C],
TYR405CZ1015[N], 5[C],
TYR405CD1512[C], 3[N],
ASP516CG111[O],
ASP516OD2111[O],
ASP516OD1111[O],
ILE546CG2511[P], 4[O],
ILE546CD1816[O], 2[P],
ILE546CG1311[P], 2[O],
HIS548NE2411[P], 3[O],
HIS548CE1413[O], 1[P],
MET562CG111[O],
MET562SD411[P], 3[O],
MET562CE514[O], 1[P],
GLN592NE2311[P], 2[O],
GLN592OE1413[O], 1[P],
GLN592CD311[P], 2[O],
GLN592CG111[O],
Total = 58



Download csv file of statistical distribution of contacts