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: NAD_A_2(4WOK) / Model_3(4WOK/A) = [13.0] Download1039.4110.05MFTKCFIINLPYEFTKFYFVCFHHKSKLRFLNYIESTNTILLIKGVFFMTILVLGGAGYIGSHAVDQLVQKGYQVAVVDNLLTGHKQAVHPDAHFYEGDIRDKEFLRSVFEKEPIEGVIHFAASSLVGESVEKPLMYFNNNVYGMQILLEVMHEFNVNKIVFSSTAATYGEPKESPITEDTPANPKNPYGESKLMMEKMMKWCDQAYGMRYVALRYFNVAGAKADASIGEDHTPETHLVPIILQVALGQRKALAVYGDDYDTPDGTCIRDYVQVEDLIAAHILALEYLKEGNESNFFNLGSSKGYSVKEMLEAAREVTGKEIPAEIAPRRAGDPSRLVASSEKAREILGWKPEYTDIKAIIKTAWDWHVSHPNGYEE
Complex: NAI_B_7(1EK6) / Model_32(1EK6/B) = [10.4] Download1445.0016.30MFTKCFIINLPYEFTKFYFVCFHHKSKLRFLNYIESTNTILLIKGVFFMTILVLGGAGYIGSHAVDQLVQKGYQVAVVDNLLTGHKQAVHPDAHFYEGDIRDKEFLRSVFEKEPIEGVIHFAASSLVGESVEKPLMYFNNNVYGMQILLEVMHEFNVNKIVFSSTAATYGEPKESPITEDTPANPKNPYGESKLMMEKMMKWCDQAYGMRYVALRYFNVAGAKADASIGEDHTPETHLVPIILQVALGQRKALAVYGDDYDTPDGTCIRDYVQVEDLIAAHILALEYLKEGNESNFFNLGSSKGYSVKEMLEAAREVTGKEIPAEIAPRRAGDPSRLVASSEKAREILGWKPEYTDIKAIIKTAWDWHVSHPNGYEE
Complex: UPG_A_4(4LIS) / Model_51(4LIS/A) = [6.6] Download1198.5640.94MFTKCFIINLPYEFTKFYFVCFHHKSKLRFLNYIESTNTILLIKGVFFMTILVLGGAGYIGSHAVDQLVQKGYQVAVVDNLLTGHKQAVHPDAHFYEGDIRDKEFLRSVFEKEPIEGVIHFAASSLVGESVEKPLMYFNNNVYGMQILLEVMHEFNVNKIVFSSTAATYGEPKESPITEDTPANPKNPYGESKLMMEKMMKWCDQAYGMRYVALRYFNVAGAKADASIGEDHTPETHLVPIILQVALGQRKALAVYGDDYDTPDGTCIRDYVQVEDLIAAHILALEYLKEGNESNFFNLGSSKGYSVKEMLEAAREVTGKEIPAEIAPRRAGDPSRLVASSEKAREILGWKPEYTDIKAIIKTAWDWHVSHPNGYEE
Consensus
[pKd Mean = 10.00]
-1227
(s=166)
22
(s=13)
MFTKCFIINLPYEFTKFYFVCFHHKSKLRFLNYIESTNTILLIKGVFFMTILVLGGAGYIGSHAVDQLVQKGYQVAVVDNLLTGHKQAVHPDAHFYEGDIRDKEFLRSVFEKEPIEGVIHFAASSLVGESVEKPLMYFNNNVYGMQILLEVMHEFNVNKIVFSSTAATYGEPKESPITEDTPANPKNPYGESKLMMEKMMKWCDQAYGMRYVALRYFNVAGAKADASIGEDHTPETHLVPIILQVALGQRKALAVYGDDYDTPDGTCIRDYVQVEDLIAAHILALEYLKEGNESNFFNLGSSKGYSVKEMLEAAREVTGKEIPAEIAPRRAGDPSRLVASSEKAREILGWKPEYTDIKAIIKTAWDWHVSHPNGYEE



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]
LEU54CD2935[C], 4[N],
LEU54CD1733[C], 4[N],
LEU54CG734[N], 3[C],
TYR59CZ1432[C], 2[N], 8[O], 2[P],
TYR59CD23234[P], 2[N], 9[C], 17[O],
TYR59CE11032[P], 2[N], 6[O],
TYR59CG28316[O], 2[N], 6[C], 4[P],
TYR59CD11832[N], 12[O], 4[P],
TYR59CE224312[O], 2[N], 7[C], 3[P],
ILE60CD152324[C], 4[N], 4[P], 20[O],
ILE60CG152320[O], 4[N], 24[C], 4[P],
ILE60CG23934[N], 13[O], 20[C], 2[P],
SER62OG636[O],
HIS63ND1232[O],
VAL77CG1331[C], 1[N], 1[O],
VAL78CG11134[N], 7[C],
VAL78CG2332[C], 1[N],
ASP79CG41320[C], 8[N], 11[O], 2[P],
ASP79OD24332[P], 9[N], 20[C], 12[O],
ASP79OD14439[N], 20[C], 2[P], 13[O],
ASN80OD13636[O], 10[N], 20[C],
ASN80CG34318[C], 10[N], 6[O],
ASN80ND23335[O], 10[N], 18[C],
LEU81CG1236[C], 2[N], 4[O],
LEU81CD1232[O],
LEU81CD21131[N], 6[C], 4[O],
LEU82CD21535[N], 8[C], 2[O],
LEU82CG1734[O], 5[N], 8[C],
LEU82CD1835[C], 2[N], 1[O],
THR83CG21837[O], 2[N], 8[C], 1[P],
THR83OG12433[N], 10[O], 9[C], 2[P],
HIS85CE1232[O],
HIS85NE2631[C], 1[P], 4[O],
HIS85CG431[C], 3[O],
HIS85CD2731[C], 5[O], 1[P],
HIS85ND1131[O],
VAL89CG2131[O],
GLU97CD131[C],
GLU97OE2432[C], 2[N],
ASP99OD220310[N], 10[C],
ASP99CG20310[N], 10[C],
ASP99OD120310[C], 10[N],
ILE100CG122310[N], 12[C],
ILE100CG224310[N], 12[C], 2[O],
ILE100CD12432[O], 10[N], 12[C],
ARG101CZ1034[C], 6[N],
ARG101NE1438[C], 6[N],
ARG101CG1236[N], 6[C],
ARG101CD1135[C], 6[N],
LEU106CD1231[N], 1[C],
LEU106CD2231[C], 1[N],
HIS120NE2734[C], 2[O], 1[N],
HIS120CE126310[N], 12[C], 4[O],
HIS120ND120310[C], 6[N], 4[O],
HIS120CD2432[O], 2[C],
HIS120CG532[O], 3[C],
PHE121CD22532[P], 12[O], 11[C],
PHE121CE21235[C], 7[O],
PHE121CE129313[C], 2[N], 12[O], 2[P],
PHE121CZ1631[P], 7[O], 8[C],
PHE121CD14232[N], 18[C], 4[P], 18[O],
PHE121CG4034[P], 2[N], 17[C], 17[O],
SER124OG42312[O], 8[N], 20[C], 2[P],
SER125OG53327[C], 2[P], 4[N], 20[O],
LEU126CD2533[O], 2[C],
LEU126CG432[O], 2[C],
VAL127CG11131[P], 5[C], 5[O],
VAL127CG219311[O], 6[C], 2[P],
TYR137CE2333[O],
TYR137CD2232[O],
ASN140OD12139[N], 11[C], 1[O],
ASN140ND224313[C], 9[N], 2[O],
ASN140CG2139[N], 1[O], 11[C],
ASN141OD11835[N], 4[O], 9[C],
ASN141CG1034[O], 4[C], 2[N],
ASN141ND2834[O], 4[C],
TYR143CD2131[N],
TYR143CE2131[N],
PHE162CD1332[O], 1[C],
PHE162CG232[O],
PHE162CE2934[C], 5[O],
PHE162CD2432[C], 2[O],
PHE162CZ1036[C], 4[O],
PHE162CE1733[O], 4[C],
SER163OG3732[N], 22[C], 11[O], 2[P],
SER164OG631[O], 5[C],
THR165OG133320[C], 3[N], 10[O],
THR165CG22832[N], 20[C], 6[O],
THR168CG2131[O],
TYR169CD1131[O],
ASN187ND2331[C], 2[O],
ASN187OD1432[O], 2[C],
ASN187CG231[O], 1[C],
TYR189CG1731[N], 6[O], 10[C],
TYR189CE141325[C], 2[N], 14[O],
TYR189CD22432[N], 16[C], 6[O],
TYR189CE237311[O], 2[N], 24[C],
TYR189CD13132[N], 9[O], 20[C],
TYR189CZ46326[C], 4[N], 16[O],
SER192OG232[O],
LYS193CE3332[N], 10[O], 21[C],
LYS193CG2032[N], 11[C], 7[O],
LYS193NZ3139[O], 2[N], 20[C],
LYS193CD2332[N], 14[C], 7[O],
MET196SD232[O],
MET196CE533[C], 2[O],
TYR216CE13133[N], 7[O], 21[C],
TYR216CZ3932[P], 3[N], 22[C], 12[O],
TYR216CD240321[C], 1[P], 4[N], 14[O],
TYR216CD125319[C], 2[N], 4[O],
TYR216CG3334[N], 9[O], 20[C],
TYR216CE24234[N], 22[C], 14[O], 2[P],
PHE217CG736[C], 1[O],
PHE217CD1431[O], 3[C],
PHE217CD2431[O], 3[C],
PHE217CZ131[O],
PHE217CE2131[O],
PHE217CE1231[C], 1[O],
ASN218ND23532[P], 1[N], 17[C], 15[O],
ASN218OD13432[P], 2[N], 11[O], 19[C],
ASN218CG3632[P], 2[N], 17[C], 15[O],
VAL219CG143322[C], 4[N], 14[O], 3[P],
VAL219CG22431[P], 3[N], 12[C], 8[O],
GLU230CD1832[N], 3[P], 2[C], 11[O],
GLU230CG1731[C], 2[N], 4[P], 10[O],
GLU230OE21632[P], 2[N], 9[O], 3[C],
GLU230OE11932[N], 3[C], 3[P], 11[O],
HIS232ND11231[N], 8[O], 1[C], 2[P],
HIS232CG1031[C], 1[N], 2[P], 6[O],
HIS232NE21831[N], 7[C], 8[O], 2[P],
HIS232CD21631[N], 8[O], 5[C], 2[P],
HIS232CE11635[C], 1[N], 2[P], 8[O],
GLU235OE1131[O],
GLU235OE2131[N],
THR236OG1131[N],
HIS237CG3732[N], 16[C], 4[P], 15[O],
HIS237CD245316[C], 2[N], 5[P], 22[O],
HIS237NE262323[C], 4[N], 6[P], 29[O],
HIS237CE15334[N], 24[O], 19[C], 6[P],
HIS237ND14233[N], 20[O], 14[C], 5[P],
LEU238CD12132[N], 1[P], 9[O], 9[C],
LEU238CG2132[N], 1[P], 9[O], 9[C],
LEU238CD22132[N], 1[P], 9[O], 9[C],
VAL239CG2131[O],
PRO240CD331[P], 2[O],
PRO240CG131[O],
ILE241CG1932[N], 3[O], 4[C],
ILE241CD11432[N], 1[P], 6[O], 5[C],
ILE241CG2731[O], 2[N], 4[C],
ILE242CG1431[O], 1[N], 2[C],
ILE242CD1632[O], 3[C], 1[N],
ARG250NE131[O],
LEU253CD21035[C], 3[O], 2[N],
LEU253CD11033[O], 5[C], 2[N],
LEU253CG1032[N], 3[O], 5[C],
VAL255CG21035[C], 3[O], 2[N],
VAL255CG11332[N], 5[O], 6[C],
TYR256CD22032[N], 1[P], 8[O], 9[C],
TYR256CE22038[O], 1[P], 9[C], 2[N],
TYR256CG1632[N], 6[O], 8[C],
TYR256CZ1332[N], 5[O], 6[C],
TYR256CE11133[O], 2[N], 6[C],
TYR256CD11337[C], 4[O], 2[N],
TYR260CE2633[C], 3[O],
TYR260CG232[O],
TYR260CZ432[O], 2[C],
TYR260CD1232[O],
TYR260CD2432[C], 2[O],
TYR260CE1232[O],
THR266CG2532[C], 3[O],
THR266OG1232[O],
CYS267SG2038[C], 2[P], 8[O], 2[N],
ILE268CG1131[O],
ARG269CD22312[O], 2[P], 8[C],
ARG269CG23311[O], 2[P], 9[C], 1[N],
ARG269NE2532[P], 10[C], 12[O], 1[N],
ARG269CZ2032[P], 1[N], 11[O], 6[C],
TYR271CD1936[O], 1[P], 2[C],
TYR271CZ1632[P], 7[O], 1[N], 6[C],
TYR271CD2533[O], 2[C],
TYR271CE21136[O], 1[P], 4[C],
TYR271CG331[O], 2[C],
TYR271CE11832[P], 9[O], 7[C],
VAL274CG2832[P], 2[N], 4[O],
LEU277CG1632[N], 11[C], 3[O],
LEU277CD11932[N], 5[O], 12[C],
LEU277CD22637[O], 1[P], 15[C], 3[N],
ILE278CD1131[O],
HIS281CE1633[C], 1[N], 2[O],
HIS281NE21131[N], 3[O], 7[C],
HIS281ND1131[O],
HIS281CD2231[O], 1[C],
VAL307CG21632[N], 5[O], 9[C],
VAL307CG11732[N], 6[O], 9[C],
MET310CG331[O], 2[C],
ARG329CG131[O],
ARG330NE2632[P], 13[O], 9[C], 2[N],
ARG330CG1237[C], 3[O], 2[N],
ARG330CZ2832[P], 11[C], 13[O], 2[N],
ARG330CD2032[P], 8[O], 8[C], 2[N],
ASP333OD21939[O], 2[P], 1[N], 7[C],
ASP333OD126312[O], 2[P], 2[N], 10[C],
ASP333CG2138[C], 2[P], 10[O], 1[N],
PRO334CD832[C], 1[P], 5[O],
PRO334CG631[P], 4[O], 1[C],
LEU337CD2432[C], 2[O],
LEU337CD11538[O], 1[P], 6[C],
LEU337CG835[O], 2[C], 1[P],
Total = 208



Download csv file of statistical distribution of contacts