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 :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: YIX_A_2(2YIX) / Model_29(2YIX/A) = [6.9] Download681.6127.26MTSYGIDGEVEQRYRILRHIGSGAYGVVWCALDRRTGKCVALKKVYDAFGNVQDAQRTYREVMLLQRLRHNPFIVGILDVIRAANDIDLYLVFELIETDLTAIIRKNLLQRDHKRFLTYQLLRTVAQLHAQNIIHRDLKPANIFVSSDCSIKLGDFGLARTFRSGFDNEQEFLDLTDYIATRWYRSPEILVKSRAYSTAMDMWAIGCVIGEMLLGHPLFEGRNTLDQLRLIVEAIGVPSDADVRSLHSPELETLINSLPTPLIFSPLVGNKNLKDSEATDLMMKLIVFNPKRRLSAVEALQHPYVAPFVQPGELEKIQDLDPLVLPLVDEKVYTKEEYKANLYDEIGMRYRHHITDVY
Complex: TT4_A_2(4XNE) / Model_31(4XNE/A) = [5.1] Download515.5018.37MTSYGIDGEVEQRYRILRHIGSGAYGVVWCALDRRTGKCVALKKVYDAFGNVQDAQRTYREVMLLQRLRHNPFIVGILDVIRAANDIDLYLVFELIETDLTAIIRKNLLQRDHKRFLTYQLLRTVAQLHAQNIIHRDLKPANIFVSSDCSIKLGDFGLARTFRSGFDNEQEFLDLTDYIATRWYRSPEILVKSRAYSTAMDMWAIGCVIGEMLLGHPLFEGRNTLDQLRLIVEAIGVPSDADVRSLHSPELETLINSLPTPLIFSPLVGNKNLKDSEATDLMMKLIVFNPKRRLSAVEALQHPYVAPFVQPGELEKIQDLDPLVLPLVDEKVYTKEEYKANLYDEIGMRYRHHITDVY
Complex: ANP_A_4(4QNY) / Model_38(4QNY/A) = [4.7] Download1548.4518.27MTSYGIDGEVEQRYRILRHIGSGAYGVVWCALDRRTGKCVALKKVYDAFGNVQDAQRTYREVMLLQRLRHNPFIVGILDVIRAANDIDLYLVFELIETDLTAIIRKNLLQRDHKRFLTYQLLRTVAQLHAQNIIHRDLKPANIFVSSDCSIKLGDFGLARTFRSGFDNEQEFLDLTDYIATRWYRSPEILVKSRAYSTAMDMWAIGCVIGEMLLGHPLFEGRNTLDQLRLIVEAIGVPSDADVRSLHSPELETLINSLPTPLIFSPLVGNKNLKDSEATDLMMKLIVFNPKRRLSAVEALQHPYVAPFVQPGELEKIQDLDPLVLPLVDEKVYTKEEYKANLYDEIGMRYRHHITDVY
Consensus
[pKd Mean = 5.57]
-915
(s=452)
21
(s=4)
MTSYGIDGEVEQRYRILRHIGSGAYGVVWCALDRRTGKCVALKKVYDAFGNVQDAQRTYREVMLLQRLRHNPFIVGILDVIRAANDIDLYLVFELIETDLTAIIRKNLLQRDHKRFLTYQLLRTVAQLHAQNIIHRDLKPANIFVSSDCSIKLGDFGLARTFRSGFDNEQEFLDLTDYIATRWYRSPEILVKSRAYSTAMDMWAIGCVIGEMLLGHPLFEGRNTLDQLRLIVEAIGVPSDADVRSLHSPELETLINSLPTPLIFSPLVGNKNLKDSEATDLMMKLIVFNPKRRLSAVEALQHPYVAPFVQPGELEKIQDLDPLVLPLVDEKVYTKEEYKANLYDEIGMRYRHHITDVY



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]
HIS19C131[C],
ILE20C3334[O], 7[N], 22[C],
ILE20CG22732[O], 17[C], 8[N],
ILE20CD13831[S], 2[O], 10[N], 25[C],
ILE20CB3532[O], 10[N], 23[C],
ILE20CA2432[O], 5[N], 17[C],
ILE20O3431[S], 4[O], 7[N], 22[C],
ILE20CG14231[S], 2[O], 11[N], 28[C],
ILE20N1232[O], 2[N], 8[C],
GLY21O2436[O], 1[N], 16[C], 1[P],
GLY21CA3338[O], 4[N], 20[C], 1[P],
GLY21C2737[O], 2[N], 16[C], 2[P],
GLY21N3134[O], 7[N], 20[C],
SER22N2438[O], 1[N], 13[C], 2[P],
SER22C2339[O], 1[N], 11[C], 2[P],
SER22O2339[O], 1[N], 11[C], 2[P],
SER22CB732[O], 5[C],
SER22CA2037[O], 11[C], 2[P],
SER22OG331[O], 2[C],
GLY23O1034[O], 1[N], 4[C], 1[P],
GLY23C1836[O], 1[N], 8[C], 3[P],
GLY23N2338[O], 2[N], 10[C], 3[P],
GLY23CA26311[O], 3[N], 9[C], 3[P],
ALA24C931[S], 4[O], 1[N], 1[C], 2[P],
ALA24O431[S], 3[O],
ALA24CB1134[O], 1[N], 4[C], 2[P],
ALA24N1637[O], 1[N], 5[C], 3[P],
ALA24CA1035[O], 1[N], 2[C], 2[P],
TYR25C1831[S], 5[O], 8[C], 2[N], 2[P],
TYR25O2031[S], 5[O], 10[C], 2[N], 2[P],
TYR25N1731[S], 6[O], 2[N], 6[C], 2[P],
TYR25CA2031[S], 3[O], 11[C], 3[N], 2[P],
TYR25CE11831[S], 1[O], 3[N], 13[C],
TYR25CD12431[S], 3[O], 4[N], 16[C],
TYR25CE21831[S], 3[O], 3[N], 10[C], 1[P],
TYR25CD22431[S], 4[O], 4[N], 13[C], 2[P],
TYR25CB2831[S], 4[O], 16[C], 5[N], 2[P],
TYR25CG2631[S], 4[O], 15[C], 5[N], 1[P],
TYR25CZ1531[S], 1[O], 3[N], 10[C],
GLY26C1131[S], 5[O], 3[C], 2[P],
GLY26N1031[S], 4[O], 1[N], 2[C], 2[P],
GLY26O1931[S], 8[O], 1[N], 6[C], 3[P],
GLY26CA831[S], 3[O], 2[C], 2[P],
VAL27C1634[O], 1[N], 10[C], 1[P],
VAL27CA634[O], 2[C],
VAL27N634[O], 2[C],
VAL27O1435[O], 9[C],
VAL28CG15431[S], 7[O], 12[N], 33[C], 1[P],
VAL28CB5531[S], 9[O], 10[N], 33[C], 2[P],
VAL28CG25931[S], 10[O], 33[C], 12[N], 3[P],
VAL28C3031[S], 2[O], 7[N], 20[C],
VAL28CA3731[S], 5[O], 6[N], 24[C], 1[P],
VAL28N2631[S], 4[O], 3[N], 17[C], 1[P],
VAL28O2233[O], 4[N], 15[C],
TRP29N2031[O], 5[N], 14[C],
TRP29C1434[N], 10[C],
TRP29O2039[N], 11[C],
TRP29CA531[N], 4[C],
CYS30CB633[N], 3[C],
CYS30N833[N], 5[C],
CYS30CA633[N], 3[C],
CYS30SG331[C], 2[N],
CYS39O131[N],
VAL40O1738[N], 9[C],
VAL40C1939[N], 10[C],
VAL40CB131[N],
VAL40N131[N],
VAL40CA834[N], 4[C],
ALA41CA3831[S], 12[N], 25[C],
ALA41N3231[S], 11[N], 20[C],
ALA41C3331[S], 11[N], 21[C],
ALA41CB4431[S], 1[O], 12[N], 30[C],
ALA41O2931[S], 8[N], 20[C],
LEU42CA1535[N], 10[C],
LEU42CD1333[C],
LEU42N3131[S], 10[N], 20[C],
LEU42C2231[S], 6[N], 15[C],
LEU42CB333[C],
LEU42O2031[S], 1[O], 5[N], 13[C],
LEU42CG333[C],
LYS43CA1931[S], 5[O], 3[N], 9[C], 1[P],
LYS43CE4931[S], 11[O], 9[N], 25[C], 3[P],
LYS43CD4831[S], 10[O], 25[C], 9[N], 3[P],
LYS43NZ4831[S], 11[O], 9[N], 24[C], 3[P],
LYS43N1931[S], 5[N], 13[C],
LYS43O636[C],
LYS43C731[O], 6[C],
LYS43CB4031[S], 7[O], 22[C], 7[N], 3[P],
LYS43CG4331[S], 10[O], 22[C], 7[N], 3[P],
LYS44O433[O], 1[P],
LYS44N333[C],
LYS44CA131[C],
LYS44C131[O],
VAL45CB131[O],
VAL45CG1131[O],
VAL45N131[O],
VAL45CA131[O],
VAL45CG2432[O], 1[C], 1[P],
PHE49CE1634[O], 1[N], 1[P],
PHE49CD2433[O], 1[P],
PHE49CZ835[O], 1[N], 2[P],
PHE49CE2734[O], 1[N], 2[P],
PHE49CG332[O], 1[P],
PHE49CD1332[O], 1[P],
ASP54O131[O],
ARG57CD131[O],
ARG57C232[O],
ARG57CB232[O],
ARG57O332[O], 1[C],
ARG57CG131[O],
THR58N232[O],
THR58CG2433[O], 1[P],
THR58C131[O],
THR58CA433[O], 1[P],
THR58O131[O],
THR58CB433[O], 1[P],
ARG60CG131[C],
ARG60CD131[C],
ARG60CA131[C],
ARG60CB131[C],
ARG60C331[N], 2[C],
ARG60O331[N], 2[C],
GLU61CG1836[O], 3[N], 8[C], 1[P],
GLU61CB1334[O], 2[N], 6[C], 1[P],
GLU61N431[O], 1[N], 2[C],
GLU61O731[O], 2[N], 4[C],
GLU61OE22831[S], 10[O], 3[N], 11[C], 3[P],
GLU61CD2531[S], 8[O], 3[N], 10[C], 3[P],
GLU61CA732[O], 2[N], 3[C],
GLU61OE12439[O], 3[N], 9[C], 3[P],
GLU61C731[O], 2[N], 4[C],
VAL62N331[N], 2[C],
VAL62CA231[N], 1[C],
VAL62C131[C],
VAL62O131[C],
MET63C131[C],
MET63O131[C],
MET63CA131[C],
MET63N131[C],
LEU64CG531[O], 1[N], 3[C],
LEU64CD2431[N], 3[C],
LEU64N331[N], 2[C],
LEU64CA331[N], 2[C],
LEU64C531[O], 1[N], 3[C],
LEU64CD1331[N], 2[C],
LEU64CB531[O], 1[N], 3[C],
LEU64O431[N], 3[C],
LEU65CD11532[O], 2[N], 11[C],
LEU65C331[N], 2[C],
LEU65CA731[O], 2[N], 4[C],
LEU65CD21432[O], 2[N], 10[C],
LEU65N631[O], 2[N], 3[C],
LEU65CG1331[O], 2[N], 10[C],
LEU65O331[N], 2[C],
LEU65CB1031[O], 2[N], 7[C],
GLN66N131[C],
LEU68CD1531[O], 1[N], 3[C],
LEU68CD2232[C],
LEU68CG431[O], 1[N], 2[C],
LEU68CB232[C],
ILE74C131[O],
ILE74CA131[O],
ILE74CG2331[O], 2[C],
VAL75CG13731[S], 2[O], 12[N], 22[C],
VAL75N931[O], 3[N], 5[C],
VAL75CG23931[S], 2[O], 13[N], 23[C],
VAL75O1031[O], 3[N], 6[C],
VAL75C1331[O], 4[N], 8[C],
VAL75CA1831[O], 5[N], 12[C],
VAL75CB3131[S], 1[O], 9[N], 20[C],
GLY76N1331[O], 4[N], 8[C],
GLY76CA631[O], 2[N], 3[C],
GLY76C831[O], 4[C], 3[N],
GLY76O1631[O], 11[C], 4[N],
ILE77CG1431[N], 3[C],
ILE77CA232[C],
ILE77CG2131[C],
ILE77N232[C],
ILE77CB131[C],
ILE77CD1131[C],
ASP79O232[C],
TYR90CA131[C],
TYR90O232[C],
TYR90C333[C],
LEU91O1133[N], 8[C],
LEU91CB1038[C], 2[N],
LEU91CA636[C],
LEU91N535[C],
LEU91CD2534[C], 1[N],
LEU91C636[C],
LEU91CG937[C], 2[N],
LEU91CD11734[O], 2[N], 10[C], 1[P],
VAL92CG1232[C],
VAL92CG2232[C],
VAL92CB434[C],
VAL92O832[N], 6[C],
VAL92CA731[N], 6[C],
VAL92N636[C],
VAL92C1132[N], 9[C],
PHE93CB3331[S], 1[O], 10[N], 21[C],
PHE93N1935[N], 14[C],
PHE93CE12731[S], 2[O], 6[N], 17[C], 1[P],
PHE93CZ2331[S], 2[O], 6[N], 14[C],
PHE93C2539[N], 16[C],
PHE93O26310[N], 16[C],
PHE93CD22531[S], 2[O], 6[N], 16[C],
PHE93CD13431[S], 2[O], 9[N], 22[C],
PHE93CA2237[N], 15[C],
PHE93CG3131[S], 2[O], 8[N], 20[C],
PHE93CE22032[O], 5[N], 13[C],
GLU94N2439[N], 15[C],
GLU94OE1232[N],
GLU94CB1237[N], 5[C],
GLU94CG533[N], 2[C],
GLU94C29311[N], 18[C],
GLU94CA2039[N], 11[C],
GLU94CD232[N],
GLU94O3931[S], 12[N], 26[C],
LEU95N25311[N], 14[C],
LEU95CB25310[N], 15[C],
LEU95C29312[N], 17[C],
LEU95CG27310[N], 17[C],
LEU95CD13731[S], 12[N], 24[C],
LEU95O23310[N], 13[C],
LEU95CD21938[N], 11[C],
LEU95CA30312[N], 18[C],
ILE96C28312[N], 16[C],
ILE96CG131312[N], 19[C],
ILE96CB33312[N], 21[C],
ILE96O3131[O], 12[N], 18[C],
ILE96CD121310[N], 11[C],
ILE96N32312[N], 20[C],
ILE96CG227312[N], 15[C],
ILE96CA31312[N], 19[C],
GLU97N26310[N], 16[C],
GLU97CD131[N],
GLU97C2231[O], 7[N], 14[C],
GLU97CA1937[N], 12[C],
GLU97O2031[O], 7[N], 12[C],
GLU97CG833[N], 5[C],
GLU97CB1235[N], 7[C],
THR98C3032[O], 9[N], 19[C],
THR98O3532[O], 12[N], 21[C],
THR98CG2534[C], 1[N],
THR98N2731[O], 9[N], 17[C],
THR98OG11131[O], 6[C], 4[N],
THR98CA2531[O], 8[N], 16[C],
THR98CB1131[O], 6[C], 4[N],
ASP99OD23435[O], 7[N], 21[C], 1[P],
ASP99O532[O], 3[C],
ASP99CB3433[O], 21[C], 10[N],
ASP99N2732[O], 8[N], 17[C],
ASP99OD11233[O], 2[N], 7[C],
ASP99CA2332[O], 6[N], 15[C],
ASP99CG2835[O], 4[N], 19[C],
ASP99C832[O], 5[C], 1[N],
LEU100N432[O], 2[C],
THR101CA131[O],
THR101N232[O],
THR101CG2131[O],
THR101OG1332[O], 1[C],
THR101CB332[O], 1[C],
ALA102N232[O],
ALA102CB231[O], 1[C],
ALA102CA131[O],
ILE103CD1131[C],
LEU128CD1232[C],
ILE133CG2232[C],
ILE133CD1131[C],
HIS135NE2431[O], 1[N], 2[C],
HIS135CE1332[O], 1[C],
HIS135CD2231[O], 1[C],
ASP137O131[O],
ASP137OD1231[O], 1[N],
ASP137CB131[N],
ASP137CG734[O], 1[N], 2[P],
ASP137OD21238[O], 1[N], 3[P],
LYS139O131[O],
PRO140O532[O], 3[C],
PRO140C432[O], 2[C],
PRO140CA131[O],
ALA141CB1436[O], 6[C], 2[P],
ALA141C2238[O], 1[N], 11[C], 2[P],
ALA141CA1436[O], 7[C], 1[P],
ALA141N533[O], 2[C],
ALA141O3531[S], 8[O], 5[N], 19[C], 2[P],
ASN142O834[O], 3[C], 1[P],
ASN142CB1437[O], 4[C], 1[N], 2[P],
ASN142C1236[O], 1[N], 4[C], 1[P],
ASN142N1437[O], 6[C], 1[P],
ASN142CG1739[O], 4[C], 1[N], 3[P],
ASN142OD124313[O], 6[C], 2[N], 3[P],
ASN142ND22231[S], 10[O], 2[N], 6[C], 3[P],
ASN142CA2239[O], 3[N], 8[C], 2[P],
ILE143CA431[O], 3[C],
ILE143O1132[O], 3[N], 6[C],
ILE143C1232[O], 3[N], 7[C],
ILE143N633[O], 3[C],
PHE144O833[N], 5[C],
PHE144CE25731[S], 8[O], 13[N], 34[C], 1[P],
PHE144CD15531[S], 7[O], 13[N], 33[C], 1[P],
PHE144CB3831[S], 2[O], 12[N], 23[C],
PHE144CG5231[S], 7[O], 12[N], 31[C], 1[P],
PHE144N2732[O], 8[N], 17[C],
PHE144CE16031[S], 9[O], 35[C], 14[N], 1[P],
PHE144CZ6131[S], 9[O], 35[C], 14[N], 2[P],
PHE144CD25231[S], 7[O], 12[N], 31[C], 1[P],
PHE144C1736[N], 11[C],
PHE144CA3532[O], 12[N], 21[C],
VAL145CB131[C],
VAL145N1536[N], 9[C],
VAL145CA432[C], 2[N],
VAL145C633[C], 3[N],
VAL145O1436[N], 8[C],
SER146CA232[N],
SER146N232[N],
LYS152CB935[N], 4[C],
LYS152CG331[N], 2[C],
LYS152CA331[N], 2[C],
LYS152C431[O], 1[N], 2[C],
LYS152N131[N],
LYS152CE231[N], 1[C],
LYS152O1331[O], 5[N], 7[C],
LYS152CD733[N], 4[C],
LYS152NZ131[N],
LEU153O1131[O], 2[N], 8[C],
LEU153CB131[O],
LEU153N131[O],
LEU153CA131[O],
LEU153C831[O], 2[N], 5[C],
LEU153CG231[O], 1[C],
GLY154C2531[S], 8[O], 4[N], 10[C], 2[P],
GLY154CA3031[S], 5[O], 6[N], 17[C], 1[P],
GLY154N2031[S], 3[O], 3[N], 12[C], 1[P],
GLY154O1537[O], 3[N], 4[C], 1[P],
ASP155C1939[O], 3[N], 4[C], 3[P],
ASP155CA2731[S], 11[O], 4[N], 8[C], 3[P],
ASP155O1738[O], 3[N], 3[C], 3[P],
ASP155CB3031[S], 12[O], 4[N], 10[C], 3[P],
ASP155OD23031[S], 12[O], 3[N], 11[C], 3[P],
ASP155CG3031[S], 11[O], 3[N], 12[C], 3[P],
ASP155N3231[S], 9[O], 5[N], 14[C], 3[P],
ASP155OD13031[S], 10[O], 3[N], 13[C], 3[P],
PHE156O1033[O], 3[N], 3[C], 1[P],
PHE156C1235[O], 3[N], 3[C], 1[P],
PHE156CD1631[O], 2[N], 3[C],
PHE156CE2731[O], 2[N], 4[C],
PHE156CB632[O], 1[N], 3[C],
PHE156CE1631[O], 2[N], 3[C],
PHE156CD2832[O], 2[N], 4[C],
PHE156CZ731[O], 2[N], 4[C],
PHE156CA1134[O], 3[N], 3[C], 1[P],
PHE156CG631[O], 2[N], 3[C],
PHE156N1737[O], 3[N], 4[C], 3[P],
GLY157N1336[O], 2[N], 2[C], 3[P],
GLY157C833[O], 2[N], 2[C], 1[P],
GLY157CA1135[O], 2[N], 2[C], 2[P],
GLY157O733[O], 1[N], 2[C], 1[P],
LEU158CA632[O], 1[N], 2[C], 1[P],
LEU158CD2933[O], 2[N], 3[C], 1[P],
LEU158N732[O], 2[N], 2[C], 1[P],
LEU158CD11333[O], 3[N], 6[C], 1[P],
LEU158C131[C],
LEU158CB1033[O], 3[N], 3[C], 1[P],
LEU158CG1133[O], 3[N], 4[C], 1[P],
ARG160CZ1131[S], 1[O], 2[N], 7[C],
ARG160NE931[S], 1[O], 2[N], 5[C],
ARG160CD331[C], 2[N],
Total = 368



Download csv file of statistical distribution of contacts