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 :C6_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 C6_S1
Complex: 1EB_B_5(4LVD) / Model_9(4LVD/B) = [3.6] Download728.52-8.05MTIKLNPLNAIDFYKADHRRQYPAGTEYVYANFTPRSSRLAKMLPDFDDKVVFFGLQGFIKHFLIDTWNEGFFKQPKDKVVAAYKRRMDSSLGEGAVPVDHIEALHDLGYLPLRIKALPEGSRVNMRVPVLTVINTDPRFFWLTNYIETVLSAELWKSCTTATIAYEYKRLLTQYAVKTGAPLDFVPVQGHDFSSRGMSGIYDAAQSGVGHLTSFIGTDSVASIDYAEEYYNATGVIGVSVPATEHSVMCMGTEDNELETFKRLICELYPSGVVSIVSDTWDFWRVITEFTVALKPEILARQPNALGLAKLVFRPDSGDPVKIICGDPDAKVGSPAYKGAVECLWEVFGGTTTDQGYKVLNECVGLIYGDSITLDRAQRILEGLETKGFASNNLVFGIGSFTYNYLTRDTFGFAVKATWGQVNGVGRELFKDPITDSGVKKSAKGLLRIEESENGFTLFDQQTAEQEQGGALKTVFENGKLQYECTLDQIRERLSIA
Complex: 2HH_A_4(4N9B) / Model_16(4N9B/A) = [3.2] Download526.55-1.17MTIKLNPLNAIDFYKADHRRQYPAGTEYVYANFTPRSSRLAKMLPDFDDKVVFFGLQGFIKHFLIDTWNEGFFKQPKDKVVAAYKRRMDSSLGEGAVPVDHIEALHDLGYLPLRIKALPEGSRVNMRVPVLTVINTDPRFFWLTNYIETVLSAELWKSCTTATIAYEYKRLLTQYAVKTGAPLDFVPVQGHDFSSRGMSGIYDAAQSGVGHLTSFIGTDSVASIDYAEEYYNATGVIGVSVPATEHSVMCMGTEDNELETFKRLICELYPSGVVSIVSDTWDFWRVITEFTVALKPEILARQPNALGLAKLVFRPDSGDPVKIICGDPDAKVGSPAYKGAVECLWEVFGGTTTDQGYKVLNECVGLIYGDSITLDRAQRILEGLETKGFASNNLVFGIGSFTYNYLTRDTFGFAVKATWGQVNGVGRELFKDPITDSGVKKSAKGLLRIEESENGFTLFDQQTAEQEQGGALKTVFENGKLQYECTLDQIRERLSIA
Consensus
[pKd Mean = 3.40]		-627
(s=100)		-4
(s=3)		MTIKLNPLNAIDFYKADHRRQYPAGTEYVYANFTPRSSRLAKMLPDFDDKVVFFGLQGFIKHFLIDTWNEGFFKQPKDKVVAAYKRRMDSSLGEGAVPVDHIEALHDLGYLPLRIKALPEGSRVNMRVPVLTVINTDPRFFWLTNYIETVLSAELWKSCTTATIAYEYKRLLTQYAVKTGAPLDFVPVQGHDFSSRGMSGIYDAAQSGVGHLTSFIGTDSVASIDYAEEYYNATGVIGVSVPATEHSVMCMGTEDNELETFKRLICELYPSGVVSIVSDTWDFWRVITEFTVALKPEILARQPNALGLAKLVFRPDSGDPVKIICGDPDAKVGSPAYKGAVECLWEVFGGTTTDQGYKVLNECVGLIYGDSITLDRAQRILEGLETKGFASNNLVFGIGSFTYNYLTRDTFGFAVKATWGQVNGVGRELFKDPITDSGVKKSAKGLLRIEESENGFTLFDQQTAEQEQGGALKTVFENGKLQYECTLDQIRERLSIA



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]
HIS191CA1221[O], 3[N], 8[C],
HIS191O14210[C], 3[N], 1[O],
HIS191CD22522[O], 4[N], 19[C],
HIS191CE11922[O], 4[N], 13[C],
HIS191ND118212[C], 4[N], 2[O],
HIS191NE223217[C], 4[N], 2[O],
HIS191CG21215[C], 4[N], 2[O],
HIS191CB20214[C], 4[N], 2[O],
HIS191C1423[N], 10[C], 1[O],
HIS191N121[C],
ASP192C24217[C], 4[N], 3[O],
ASP192OD1424[C],
ASP192CA927[C], 2[N],
ASP192O28219[C], 6[N], 3[O],
ASP192N13211[C], 2[N],
ASP192CG222[C],
ASP192CB121[C],
PHE193C1922[O], 4[N], 13[C],
PHE193CB2724[O], 5[N], 18[C],
PHE193N2524[O], 17[C], 4[N],
PHE193CG3026[N], 20[C], 4[O],
PHE193CA2524[O], 17[C], 4[N],
PHE193CD23024[O], 20[C], 6[N],
PHE193CE23024[O], 20[C], 6[N],
PHE193CZ3026[N], 20[C], 4[O],
PHE193CD13026[N], 20[C], 4[O],
PHE193O1924[N], 13[C], 2[O],
PHE193CE13024[O], 6[N], 20[C],
SER194CA1022[O], 6[C], 2[N],
SER194N1724[N], 11[C], 2[O],
SER194CB322[C], 1[O],
SER194C821[O], 1[N], 6[C],
SER194O322[C], 1[O],
SER195CA721[N], 5[C], 1[O],
SER195OG721[O], 6[C],
SER195CB821[O], 6[C], 1[N],
SER195C524[C], 1[O],
SER195N1027[C], 2[N], 1[O],
ARG196C422[C], 1[N], 1[O],
ARG196CZ18211[C], 4[N], 3[O],
ARG196CB1022[O], 6[C], 2[N],
ARG196O121[O],
ARG196CD1422[O], 10[C], 2[N],
ARG196CG1322[O], 2[N], 9[C],
ARG196N1022[N], 6[C], 2[O],
ARG196NE16211[C], 3[N], 2[O],
ARG196CA624[C], 1[N], 1[O],
GLY197CA121[O],
GLY197N422[C], 1[N], 1[O],
GLY217CA121[C],
GLY217O121[C],
GLY217C121[C],
THR218O1424[N], 10[C],
THR218CA521[N], 4[C],
THR218C1523[N], 12[C],
THR218N424[C],
ASP219N2024[N], 15[C], 1[O],
ASP219CG2923[O], 20[C], 6[N],
ASP219CB29220[C], 6[N], 3[O],
ASP219CA2321[O], 18[C], 4[N],
ASP219OD22923[O], 20[C], 6[N],
ASP219O12210[C], 2[N],
ASP219C13211[C], 2[N],
ASP219OD12722[O], 20[C], 5[N],
SER220N826[C], 2[N],
SER220CA323[C],
VAL239O625[C], 1[N],
VAL239C525[C],
SER240OG2022[O], 14[C], 4[N],
SER240CB1424[N], 9[C], 1[O],
SER240C927[C], 2[N],
SER240O625[C], 1[N],
SER240N621[N], 5[C],
SER240CA1027[C], 3[N],
VAL241N1321[O], 9[C], 3[N],
VAL241CG1927[C], 2[N],
VAL241C1329[C], 3[N], 1[O],
VAL241O1624[N], 10[C], 2[O],
VAL241CB1122[N], 8[C], 1[O],
VAL241CG21524[N], 9[C], 2[O],
VAL241CA1228[C], 3[N], 1[O],
PRO242CD621[N], 5[C],
PRO242O1422[O], 9[C], 3[N],
PRO242CG222[C],
PRO242C1422[O], 9[C], 3[N],
PRO242CA1128[C], 2[N], 1[O],
PRO242CB524[C], 1[N],
PRO242N1122[N], 8[C], 1[O],
ALA243CA1922[O], 13[C], 4[N],
ALA243N1722[O], 11[C], 4[N],
ALA243CB2322[O], 5[N], 16[C],
ALA243C1922[O], 13[C], 4[N],
ALA243O1722[O], 11[C], 4[N],
THR244C19212[C], 5[N], 2[O],
THR244CA1624[N], 10[C], 2[O],
THR244CB121[O],
THR244O2823[O], 19[C], 6[N],
THR244OG1422[O], 1[C], 1[N],
THR244N19213[C], 4[N], 2[O],
GLU245CB1924[N], 12[C], 3[O],
GLU245OE21622[O], 3[N], 11[C],
GLU245C221[O], 1[C],
GLU245N1322[O], 8[C], 3[N],
GLU245CA1524[N], 8[C], 3[O],
GLU245CD121[N],
GLU245CG423[C], 1[N],
HIS246N121[C],
HIS246CE1421[C], 2[N], 1[O],
HIS246ND1421[O], 2[N], 1[C],
VAL273CG1322[C], 1[N],
VAL273O322[C], 1[N],
VAL273C221[N], 1[C],
VAL274C523[C], 2[N],
VAL274CG2121[C],
VAL274CA321[N], 2[C],
VAL274N221[C], 1[N],
VAL274O422[C], 2[N],
SER275O1422[O], 9[C], 3[N],
SER275C1322[O], 9[C], 2[N],
SER275CB17211[C], 4[N], 2[O],
SER275OG1822[O], 12[C], 4[N],
SER275N1322[O], 2[N], 9[C],
SER275CA1322[O], 2[N], 9[C],
ILE276O121[C],
ILE276N722[O], 2[N], 3[C],
ILE276CA321[C], 1[N], 1[O],
ILE276C221[C], 1[O],
VAL277CB722[O], 5[C],
VAL277CG1121[O],
VAL277CA221[C], 1[O],
VAL277N321[C], 2[O],
VAL277CG2422[C], 2[O],
VAL312O422[C], 2[N],
VAL312CG1724[C], 2[N], 1[O],
VAL312CG2422[C], 2[N],
VAL312CB522[N], 3[C],
VAL312C121[C],
VAL312CA121[C],
PHE313O121[C],
PHE313C121[C],
ARG314CA321[O], 1[C], 1[N],
ARG314CB1222[O], 2[N], 8[C],
ARG314NE3024[O], 20[C], 6[N],
ARG314CG16210[C], 4[N], 2[O],
ARG314CZ3026[N], 20[C], 4[O],
ARG314O221[O], 1[C],
ARG314C121[C],
ARG314N121[C],
ARG314CD28219[C], 6[N], 3[O],
ASP316CG1025[C], 2[N], 3[O],
ASP316OD1922[O], 5[C], 2[N],
ASP316CB321[C], 1[N], 1[O],
ASP316OD21022[N], 5[C], 3[O],
LEU366C121[C],
ILE367N121[C],
ILE367CB1122[N], 7[C], 2[O],
ILE367CA322[N], 1[C],
ILE367CG21523[N], 10[C], 2[O],
ILE367O321[O], 1[C], 1[N],
ILE367CD119213[C], 4[N], 2[O],
ILE367C221[N], 1[C],
ILE367CG115210[C], 3[N], 2[O],
TYR368O121[C],
TYR368CA121[C],
TYR368N121[C],
TYR368C121[C],
GLY369C1123[O], 2[N], 6[C],
GLY369CA1624[N], 9[C], 3[O],
GLY369N622[O], 4[C],
GLY369O1923[N], 12[C], 4[O],
ASP370OD1121[O],
ASP370CG121[O],
ASP370CB121[O],
ASP370CA221[O], 1[N],
ASP370N321[O], 1[C], 1[N],
VAL395CG2422[C], 2[N],
VAL395CB121[C],
PHE396O222[C],
PHE396C121[C],
GLY397N321[O], 1[C], 1[N],
GLY397O121[C],
GLY397CA2022[O], 14[C], 4[N],
GLY397C1223[N], 8[C], 1[O],
ILE398N1028[C], 2[N],
ILE398C922[N], 5[C], 2[O],
ILE398O1027[C], 2[N], 1[O],
GLY399CA1122[O], 7[C], 2[N],
GLY399C221[O], 1[N],
GLY399N1022[N], 6[C], 2[O],
SER400N221[O], 1[N],
SER400OG121[O],
Total = 191



Download csv file of statistical distribution of contacts