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_3(3QBW) / Model_2(3QBW/A) = [6.4] Download1072.6510.34MSAIYIGVMTGTSMDGVDIVAASFEPLQLHATLTVPFEPELRDELMALTLPDDNEIDRMGKADVALAKMIGHGINSLIEKHQLDRSQIKAIGSHGQTIRHRPEHGFTLQIGDPNIITEITQIPVVSDFRRRDMAAGGQGAPLVPAFHQALFQHPSIHRVILNLGGIANVSMLPANNPDGVFGFDTGPANILMDAWCHRHTGHPYDENGDWAAYGHPIRSLLDRLYAHEYFSKEPPKSTGREDFNIDWLDDQLIDWRNDLTYDELEDTPENIQANLLKLTVRAIQKAIYRSNMETGEVYVCGGGAYNSYLLEQLRWRLRKHNWSVQTTDVLGLSPTWVEATAFAWLAMRFVDGLSGNLPAVTGASDFRILGTITAV
Consensus
[pKd Mean = 6.40]		-1072
(s=0)		10
(s=0)		MSAIYIGVMTGTSMDGVDIVAASFEPLQLHATLTVPFEPELRDELMALTLPDDNEIDRMGKADVALAKMIGHGINSLIEKHQLDRSQIKAIGSHGQTIRHRPEHGFTLQIGDPNIITEITQIPVVSDFRRRDMAAGGQGAPLVPAFHQALFQHPSIHRVILNLGGIANVSMLPANNPDGVFGFDTGPANILMDAWCHRHTGHPYDENGDWAAYGHPIRSLLDRLYAHEYFSKEPPKSTGREDFNIDWLDDQLIDWRNDLTYDELEDTPENIQANLLKLTVRAIQKAIYRSNMETGEVYVCGGGAYNSYLLEQLRWRLRKHNWSVQTTDVLGLSPTWVEATAFAWLAMRFVDGLSGNLPAVTGASDFRILGTITAV



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]
MET9SD111[O],
MET9CG111[O],
MET9CE413[O], 1[P],
THR10CA111[O],
THR10O212[O],
THR10C311[P], 2[O],
GLY11N615[O], 1[P],
GLY11O413[O], 1[P],
GLY11C511[P], 4[O],
GLY11CA615[O], 1[P],
THR12C514[O], 1[P],
THR12CG2111[O],
THR12CA411[P], 3[O],
THR12O312[O], 1[P],
THR12N511[P], 4[O],
THR12CB311[P], 2[O],
THR12OG1511[P], 4[O],
SER13OG1614[C], 10[O], 2[P],
SER13CB1512[P], 9[O], 4[C],
SER13C611[C], 1[P], 4[O],
SER13O413[O], 1[C],
SER13N611[P], 4[O], 1[C],
SER13CA913[C], 1[P], 5[O],
MET14CA111[O],
MET14C111[O],
MET14N311[P], 2[O],
ASP15CA412[C], 2[O],
ASP15OD2911[P], 5[O], 3[C],
ASP15N312[O], 1[C],
ASP15OD11419[O], 2[P], 3[C],
ASP15CG1113[C], 6[O], 2[P],
ASP15CB813[C], 4[O], 1[P],
GLY16N111[O],
GLY16O212[O],
ASP18OD2514[O], 1[P],
ASP18CG111[O],
ASP18OD1111[O],
PHE37CE1111[O],
ASN162ND2212[O],
ASN162OD1212[O],
ASN162CG111[O],
LEU163C514[O], 1[P],
LEU163O813[C], 1[P], 4[O],
GLY164N712[P], 5[O],
GLY164CA1218[O], 2[P], 2[C],
GLY164O1012[C], 6[O], 2[P],
GLY164C1112[C], 7[O], 2[P],
GLY165CA411[P], 3[O],
GLY165C111[O],
GLY165N1012[P], 6[O], 2[C],
ILE166N111[O],
ASN189OD11116[C], 3[O], 2[N],
ASN189CB915[C], 3[O], 1[N],
ASN189N111[O],
ASN189O212[O],
ASN189CG1216[C], 4[O], 2[N],
ASN189C111[O],
ASN189ND21612[N], 6[O], 1[P], 7[C],
ASN189CA411[O], 3[C],
ILE190N111[O],
ASP193CA111[O],
ASP193CG612[O], 4[C],
ASP193OD2813[O], 5[C],
ASP193OD1914[C], 3[O], 2[N],
ASP193N111[O],
ASP193CB412[O], 2[C],
PRO203O412[C], 2[O],
PRO203C111[O],
TYR204CE11217[C], 5[N],
TYR204CB1318[C], 2[O], 3[N],
TYR204C411[N], 1[O], 2[C],
TYR204CG1512[O], 5[N], 8[C],
TYR204CA512[O], 1[N], 2[C],
TYR204CD11418[C], 5[N], 1[O],
TYR204CD21313[N], 2[O], 8[C],
TYR204CZ1015[C], 5[N],
TYR204CE21115[N], 6[C],
TYR204N312[O], 1[C],
ASP205CA312[N], 1[C],
ASP205O612[N], 4[C],
ASP205N512[C], 1[O], 2[N],
ASP205C513[C], 2[N],
ASP205CB111[C],
GLU206OE2111[N],
GLU206CD111[N],
GLU206O211[C], 1[N],
GLU206C613[C], 3[N],
GLU206CB412[C], 2[N],
GLU206CG412[C], 2[N],
GLU206N613[N], 3[C],
GLU206CA713[N], 4[C],
ASN207C412[N], 2[C],
ASN207CB412[N], 2[C],
ASN207O211[C], 1[N],
ASN207CA513[N], 2[C],
ASN207N713[N], 4[C],
ASN207OD1412[C], 2[N],
ASN207CG412[C], 2[N],
GLY208CA211[C], 1[N],
GLY208N412[N], 2[C],
CYS300C111[O],
GLY301C615[O], 1[P],
GLY301O313[O],
GLY301N111[O],
GLY301CA514[O], 1[P],
GLY302C1813[N], 4[O], 1[P], 10[C],
GLY302CA1711[P], 5[O], 3[N], 8[C],
GLY302O18110[C], 3[O], 5[N],
GLY302N1111[N], 1[P], 5[O], 4[C],
GLY303C211[N], 1[C],
GLY303N1514[O], 1[P], 3[N], 7[C],
GLY303O111[N],
GLY303CA613[C], 2[N], 1[O],
TYR305CA914[C], 5[N],
TYR305O814[C], 4[N],
TYR305CG814[N], 4[C],
TYR305CE1312[C], 1[N],
TYR305C915[N], 4[C],
TYR305CD1714[C], 3[N],
TYR305CB1015[N], 5[C],
TYR305CD2412[C], 2[N],
TYR305N814[N], 4[C],
ASN306CG311[C], 2[N],
ASN306ND2412[C], 2[N],
ASN306OD1211[N], 1[C],
ASN306CA614[C], 2[N],
ASN306C211[N], 1[C],
ASN306N914[C], 5[N],
ASN306CB612[N], 4[C],
SER307N211[C], 1[N],
PRO334O111[O],
THR335C111[O],
THR335CG2111[O],
THR335CA111[O],
THR335O212[O],
GLU338CB111[O],
GLU338OE1312[O], 1[P],
GLU338CG212[O],
GLU338CD111[O],
Total = 139



Download csv file of statistical distribution of contacts