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] : 4 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: ATP_A_5(1J7K) / Model_6(1J7K/A) = [8.5] Download944.1414.58MSRILDNEIMGDEELVERTLRPQYLREYIGQDKVKDQLQIFIEAAKMRDEALDHVLLFGPPGLGKTTMAFVIANELGVNLKQTSGPVIEKAGDLVAILNELEPGDVLFIDEIHRLPMSVEEVLYSAMEDFYIDIMIGAGEGSRSVHLELPPFTLIGATTRAGMLSNPLRARFGITGHMEYYAHADLTEIVERTADIFEMEITHEAASELALRSRGTPRIANRLLKRVRDFAQIMGNGVIDDIITDKALTMLDVDHEGLDYVDQKILRTMIEMYSGGPVGLGTLSVNIAEERETVEDMYEPYLIQKGFIMRTRSGRVATAKAYEHLGYEYSEK
Complex: ADP_A_5(1IN4) / Model_1(1IN4/A) = [8.3] Download858.7014.92MSRILDNEIMGDEELVERTLRPQYLREYIGQDKVKDQLQIFIEAAKMRDEALDHVLLFGPPGLGKTTMAFVIANELGVNLKQTSGPVIEKAGDLVAILNELEPGDVLFIDEIHRLPMSVEEVLYSAMEDFYIDIMIGAGEGSRSVHLELPPFTLIGATTRAGMLSNPLRARFGITGHMEYYAHADLTEIVERTADIFEMEITHEAASELALRSRGTPRIANRLLKRVRDFAQIMGNGVIDDIITDKALTMLDVDHEGLDYVDQKILRTMIEMYSGGPVGLGTLSVNIAEERETVEDMYEPYLIQKGFIMRTRSGRVATAKAYEHLGYEYSEK
Complex: ANP_C_3(1IXS) / Model_130(1IXS/B) = [6.0] Download1167.2323.89MSRILDNEIMGDEELVERTLRPQYLREYIGQDKVKDQLQIFIEAAKMRDEALDHVLLFGPPGLGKTTMAFVIANELGVNLKQTSGPVIEKAGDLVAILNELEPGDVLFIDEIHRLPMSVEEVLYSAMEDFYIDIMIGAGEGSRSVHLELPPFTLIGATTRAGMLSNPLRARFGITGHMEYYAHADLTEIVERTADIFEMEITHEAASELALRSRGTPRIANRLLKRVRDFAQIMGNGVIDDIITDKALTMLDVDHEGLDYVDQKILRTMIEMYSGGPVGLGTLSVNIAEERETVEDMYEPYLIQKGFIMRTRSGRVATAKAYEHLGYEYSEK
Complex: ADE_A_5(1HQC) / Model_153(1HQC/A) = [3.2] Download473.7018.14MSRILDNEIMGDEELVERTLRPQYLREYIGQDKVKDQLQIFIEAAKMRDEALDHVLLFGPPGLGKTTMAFVIANELGVNLKQTSGPVIEKAGDLVAILNELEPGDVLFIDEIHRLPMSVEEVLYSAMEDFYIDIMIGAGEGSRSVHLELPPFTLIGATTRAGMLSNPLRARFGITGHMEYYAHADLTEIVERTADIFEMEITHEAASELALRSRGTPRIANRLLKRVRDFAQIMGNGVIDDIITDKALTMLDVDHEGLDYVDQKILRTMIEMYSGGPVGLGTLSVNIAEERETVEDMYEPYLIQKGFIMRTRSGRVATAKAYEHLGYEYSEK
Consensus
[pKd Mean = 6.50]		-860
(s=250)		17
(s=3)		MSRILDNEIMGDEELVERTLRPQYLREYIGQDKVKDQLQIFIEAAKMRDEALDHVLLFGPPGLGKTTMAFVIANELGVNLKQTSGPVIEKAGDLVAILNELEPGDVLFIDEIHRLPMSVEEVLYSAMEDFYIDIMIGAGEGSRSVHLELPPFTLIGATTRAGMLSNPLRARFGITGHMEYYAHADLTEIVERTADIFEMEITHEAASELALRSRGTPRIANRLLKRVRDFAQIMGNGVIDDIITDKALTMLDVDHEGLDYVDQKILRTMIEMYSGGPVGLGTLSVNIAEERETVEDMYEPYLIQKGFIMRTRSGRVATAKAYEHLGYEYSEK



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]
LEU20CD2643[N], 1[C], 2[O],
LEU20CD1842[N], 2[O], 4[C],
LEU20CG944[C], 2[O], 3[N],
ARG21CG62418[O], 30[C], 11[N], 3[P],
ARG21CZ45424[O], 13[C], 3[N], 5[P],
ARG21CD54420[O], 22[C], 8[N], 4[P],
ARG21NE52422[O], 18[C], 6[N], 6[P],
PRO22CG65433[C], 12[O], 20[N],
PRO22CD71420[N], 2[P], 15[O], 34[C],
GLU27CG342[N], 1[C],
GLU27OE2341[C], 2[N],
GLU27CD241[C], 1[N],
TYR28CZ51419[N], 26[C], 6[O],
TYR28CD243422[C], 2[O], 19[N],
TYR28CE24343[O], 23[C], 17[N],
TYR28CE16441[P], 20[N], 31[C], 12[O],
TYR28CG47420[N], 3[O], 24[C],
TYR28CD158429[C], 9[O], 20[N],
ILE29CG239418[N], 1[O], 20[C],
ILE29CD141422[C], 1[O], 18[N],
ILE29CG139418[N], 1[O], 20[C],
GLN31CG25410[N], 12[C], 3[O],
GLN31OE1242[N],
GLN31CD1145[N], 4[C], 2[O],
GLN31NE21748[C], 3[O], 6[N],
LYS35NZ641[C], 5[N],
LYS35CD544[N], 1[C],
LYS35CG343[N],
LYS35CE544[N], 1[C],
LEU57CG141[O],
LEU57CD1545[O],
PRO60CG242[O],
PRO60CD242[O],
PRO61CD842[P], 6[O],
PRO61CG1142[P], 9[O],
LEU63CD11247[O], 2[C], 1[N], 2[P],
LEU63CG2544[P], 2[N], 4[C], 15[O],
LEU63CD21945[C], 10[O], 2[P], 2[N],
LYS65NZ2145[P], 16[O],
LYS65CE20415[O], 5[P],
LYS65CG2646[P], 1[N], 19[O],
LYS65CD21415[O], 1[N], 5[P],
THR66OG135424[O], 2[C], 1[N], 8[P],
THR66CG23845[C], 24[O], 8[P], 1[N],
THR67OG198435[O], 35[C], 20[N], 8[P],
THR67CG289421[N], 5[P], 28[O], 35[C],
MET68SD1142[O], 5[C], 4[N],
MET68CG1645[N], 6[C], 5[O],
MET68CE441[C], 3[N],
PHE70CD1742[P], 5[O],
PHE70CE1947[O], 2[P],
PHE70CG242[O],
VAL71CG21246[N], 6[C],
GLN82OE1543[O], 1[P], 1[N],
GLN82CD341[O], 1[P], 1[N],
GLN82NE2441[P], 1[N], 2[O],
PHE108CE11247[O], 1[N], 4[P],
PHE108CD1641[N], 1[P], 4[O],
PHE108CE21449[O], 1[N], 4[P],
PHE108CD2541[P], 4[O],
PHE108CG242[O],
PHE108CZ24417[O], 6[P], 1[N],
ASP110CG1441[N], 3[P], 10[O],
ASP110OD21741[N], 3[P], 13[O],
ASP110OD118413[O], 4[P], 1[N],
GLU111OE1141[O],
THR159CG2641[P], 5[O],
MET178CE3144[P], 5[N], 7[C], 15[O],
MET178CG443[O], 1[P],
MET178SD2945[P], 4[N], 3[C], 17[O],
TYR181CE152411[O], 24[C], 17[N],
TYR181CD24043[O], 22[C], 15[N],
TYR181CD13143[O], 17[C], 11[N],
TYR181CE245418[N], 3[O], 24[C],
TYR181CG31417[C], 3[O], 11[N],
TYR181CZ49425[C], 6[O], 18[N],
ASP185OD2141[N],
ASP185CG141[N],
LEU186CD1141[O],
LEU186CG241[C], 1[O],
LEU186CD218410[C], 2[O], 6[N],
GLU188CD242[N],
GLU188OE1141[N],
GLU188CG442[C], 2[N],
ILE189CD15746[O], 31[C], 20[N],
ILE189CG15445[O], 29[C], 20[N],
ILE189CG264410[O], 34[C], 20[N],
ARG192CZ2541[O], 12[C], 12[N],
ARG192NE23410[N], 1[O], 12[C],
ARG192CD2149[N], 12[C],
ARG192CG1748[C], 9[N],
THR193CG21445[N], 2[O], 7[C],
THR193OG138418[C], 6[O], 14[N],
ILE196CG1342[N], 1[C],
ILE196CD1542[C], 3[N],
THR216CG22542[N], 3[P], 13[O], 7[C],
THR216OG1741[C], 5[O], 1[P],
PRO217CD62418[O], 28[C], 13[N], 3[P],
PRO217CG79434[C], 21[O], 6[P], 18[N],
ARG218NE4541[N], 7[P], 26[O], 11[C],
ARG218CZ39424[O], 9[C], 6[P],
ARG218CG4842[N], 8[P], 25[O], 13[C],
ARG218CD48429[O], 10[C], 1[N], 8[P],
ASN221OD15841[P], 13[N], 33[C], 11[O],
ASN221CG6542[P], 14[N], 33[C], 16[O],
ASN221ND271416[N], 2[P], 18[O], 35[C],
ARG222CZ541[P], 2[C], 2[O],
ARG222CG542[C], 3[O],
ARG222CD141[O],
ARG222NE744[O], 2[C], 1[P],
LYS225CE141[O],
LYS225NZ141[O],
Total = 112



Download csv file of statistical distribution of contacts