Binding Site Information :
Doc...
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 :C8_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 C8_S1
Complex: PIE_A_3(2XSR) / Model_3(2XSR/A) = [6.3] Download3264.8238.69MNRQQIDVLVKQMNIDTAKGEVDARVQQIVVRLLGDLFQAIEDLDIQPSEVWKGLEYFTDAGQANELGLLAAGLGLEHYLDLRADEADAKAGMTGGTPRTIEGPLYVAGAPESVGFAHMDDGTETGKIDTLIIEGTVTDTDGNIIENAKVEVWHANSLGNYSFFDKSQSDFNLRRTIFTDADGKYVALTTMPVGYGCPPEGTTQALLNKLGRHGNRPSHVHYFVSAPGYRKLTTQFNIEGDEYLWDDFAFATRDGLVATAVDVTDPAEIQRRGLDHAFKHITFNIELVKEATAAPSTEVERRRASA
Consensus
[pKd Mean = 6.30]		-3264
(s=0)		38
(s=0)		MNRQQIDVLVKQMNIDTAKGEVDARVQQIVVRLLGDLFQAIEDLDIQPSEVWKGLEYFTDAGQANELGLLAAGLGLEHYLDLRADEADAKAGMTGGTPRTIEGPLYVAGAPESVGFAHMDDGTETGKIDTLIIEGTVTDTDGNIIENAKVEVWHANSLGNYSFFDKSQSDFNLRRTIFTDADGKYVALTTMPVGYGCPPEGTTQALLNKLGRHGNRPSHVHYFVSAPGYRKLTTQFNIEGDEYLWDDFAFATRDGLVATAVDVTDPAEIQRRGLDHAFKHITFNIELVKEATAAPSTEVERRRASA



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]
LEU33CD1111[C],
LEU33O111[C],
LEU33CD2111[C],
LEU37CB717[C],
LEU37CD2818[C],
LEU37CA616[C],
LEU37CD110110[C],
LEU37CG818[C],
LEU37C212[C],
LEU37O212[C],
ALA40CB111[C],
ILE41CB212[C],
ILE41CG1515[C],
ILE41CD1616[C],
ILE41CA111[C],
ILE41N111[C],
ILE46CB919[C],
ILE46CG1919[C],
ILE46C212[C],
ILE46CD1818[C],
ILE46CG211111[C],
ILE46CA616[C],
GLN47O818[C],
GLN47C111[C],
GLN47N414[C],
PRO48O212[C],
SER49C10110[C],
SER49CA313[C],
SER49O1612[O], 14[C],
SER49CB313[C],
SER49OG515[C],
GLU50OE210110[C],
GLU50CD10110[C],
GLU50N11111[C],
GLU50C19117[C], 2[O],
GLU50OE1919[C],
GLU50CB1611[O], 15[C],
GLU50CG14112[C], 2[O],
GLU50CA1912[O], 17[C],
GLU50O26123[C], 3[O],
VAL51CG2818[C],
VAL51C11111[C],
VAL51CB818[C],
VAL51CG1919[C],
VAL51CA12112[C],
VAL51O1611[O], 15[C],
VAL51N13113[C],
TRP52O1018[C], 2[O],
TRP52N818[C],
TRP52CA717[C],
TRP52C918[C], 1[O],
LYS53O37128[C], 1[P], 8[O],
LYS53C34125[C], 1[P], 8[O],
LYS53N24120[C], 4[O],
LYS53NZ1415[O], 9[C],
LYS53CA28121[C], 7[O],
LYS53CB27119[C], 1[P], 7[O],
LYS53CD21114[C], 7[O],
LYS53CG24117[C], 7[O],
LYS53CE1414[O], 10[C],
GLY54O25121[C], 4[O],
GLY54N31126[C], 5[O],
GLY54C24121[C], 3[O],
GLY54CA32126[C], 6[O],
LEU55C817[C], 1[O],
LEU55CA11111[C],
LEU55CG818[C],
LEU55N19117[C], 2[O],
LEU55CD1616[C],
LEU55CD2818[C],
LEU55O313[C],
LEU55CB717[C],
GLU56CD212[O],
GLU56CB814[O], 4[C],
GLU56CA512[O], 3[C],
GLU56O1317[O], 6[C],
GLU56CG212[O],
GLU56N813[O], 5[C],
GLU56OE1613[C], 3[O],
GLU56C1919[O], 1[P], 9[C],
TYR57CE128111[O], 1[P], 16[C],
TYR57N27115[C], 11[O], 1[P],
TYR57CA28112[O], 1[P], 15[C],
TYR57CB34121[C], 12[O], 1[P],
TYR57CD12911[P], 12[O], 16[C],
TYR57CZ2611[P], 9[O], 16[C],
TYR57CE228118[C], 9[O], 1[P],
TYR57CD22911[P], 9[O], 19[C],
TYR57CG30112[O], 1[P], 17[C],
TYR57C23112[C], 10[O], 1[P],
TYR57O2219[O], 1[P], 12[C],
PHE58N19113[C], 5[O], 1[P],
PHE58CB12112[C],
PHE58CD113113[C],
PHE58CZ818[C],
PHE58CG10110[C],
PHE58CA1019[C], 1[O],
PHE58CE2515[C],
PHE58CD2616[C],
PHE58CE111111[C],
THR59C111[O],
ASP60CA1216[C], 6[O],
ASP60OD11115[O], 6[C],
ASP60CG1216[O], 6[C],
ASP60C914[O], 5[C],
ASP60N1015[O], 5[C],
ASP60O613[O], 3[C],
ASP60CB1316[O], 1[P], 6[C],
ASP60OD21416[C], 1[P], 7[O],
ALA61N915[C], 4[O],
ALA61CB411[C], 3[O],
ALA61CA412[C], 2[O],
ALA64CB212[O],
GLU66OE1111[O],
GLU66C111[C],
GLU66O212[C],
GLU66CD212[O],
GLU66OE2212[O],
LEU67O414[C],
LEU67N111[C],
LEU67C313[C],
LEU67CD1414[C],
LEU67CA313[C],
LEU67CG414[C],
LEU67CD2616[C],
LEU67CB414[C],
GLY68CA111[C],
GLY68O111[C],
GLY68C111[C],
GLY68N212[C],
LEU69CA111[C],
LEU69N111[C],
LEU69O111[C],
LEU69C212[C],
LEU70CD214114[C],
LEU70CB616[C],
LEU70CD112112[C],
LEU70N212[C],
LEU70CA313[C],
LEU70O414[C],
LEU70C414[C],
LEU70CG13113[C],
ALA71CB414[C],
ALA71CA414[C],
ALA71C313[C],
ALA71N414[C],
ALA71O313[C],
ALA72N212[C],
ALA72CA111[C],
ALA72C111[C],
GLY73N111[C],
LEU74CD114114[C],
LEU74C212[C],
LEU74CB11111[C],
LEU74CD2919[C],
LEU74CA414[C],
LEU74CG13113[C],
LEU74N212[C],
GLY75N111[C],
LEU76CG616[C],
LEU76N212[C],
LEU76CA212[C],
LEU76CD2818[C],
LEU76CD1616[C],
LEU76C111[C],
LEU76CB717[C],
GLU77N111[C],
PRO199O111[O],
GLU200CB111[O],
GLU200O714[C], 3[O],
GLU200CA312[O], 1[C],
GLU200C412[O], 2[C],
GLY201C1111[P], 5[O], 5[C],
GLY201N412[O], 2[C],
GLY201O1316[C], 6[O], 1[P],
GLY201CA512[O], 3[C],
THR202O1516[C], 1[P], 8[O],
THR202C1516[C], 1[P], 8[O],
THR202OG1714[C], 3[O],
THR202CA1511[P], 8[O], 6[C],
THR202CG21516[C], 1[P], 8[O],
THR202CB1511[P], 8[O], 6[C],
THR202N1216[C], 1[P], 5[O],
THR203C712[C], 4[O], 1[P],
THR203O611[P], 4[O], 1[C],
THR203CA514[O], 1[C],
THR203N915[O], 1[P], 3[C],
THR203OG1111[O],
THR203CB111[O],
GLN204C711[P], 4[O], 2[C],
GLN204O611[C], 1[P], 4[O],
GLN204CB111[O],
GLN204N411[C], 3[O],
GLN204CA212[O],
ALA205N1114[C], 6[O], 1[P],
ALA205CA1617[C], 8[O], 1[P],
ALA205O1718[C], 1[P], 8[O],
ALA205C1811[P], 8[O], 9[C],
ALA205CB19110[O], 1[P], 8[C],
LEU206CD123114[C], 8[O], 1[P],
LEU206C1215[C], 6[O], 1[P],
LEU206O1014[C], 1[P], 5[O],
LEU206CG20112[C], 7[O], 1[P],
LEU206CD219112[C], 1[P], 6[O],
LEU206CB22113[C], 8[O], 1[P],
LEU206CA19110[C], 1[P], 8[O],
LEU206N2019[O], 1[P], 10[C],
LEU207C212[O],
LEU207CA212[O],
LEU207N611[P], 5[O],
ASN208CB212[O],
ASN208C212[O],
ASN208N212[O],
ASN208CA212[O],
ASN208CG111[O],
ASN208ND2111[O],
LYS209CA811[P], 5[O], 2[C],
LYS209CB1518[O], 1[P], 6[C],
LYS209N513[O], 1[P], 1[C],
LYS209CG2111[P], 9[O], 11[C],
LYS209C212[O],
LYS209CE2319[O], 1[P], 13[C],
LYS209NZ21111[C], 1[P], 9[O],
LYS209CD1811[P], 8[O], 9[C],
LEU210CD2111[C],
LEU210CD1212[C],
LEU210CG111[O],
LEU210N111[O],
Total = 228



Download csv file of statistical distribution of contacts