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 :C5_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C5_S1
Complex: ADP_A_2(5EXT) / Model_18(5EXT/A) = [8.5] Download846.1410.75MSQNKIWVIDDDRAMRWVLEKTFKEEGFDVTNFEEAQTALERLHHDAPDVILTDIRMPGIDGLTFLSKVKNSHPDLPVIIMTAHSDLESAVSSYQTGAFEYLPKPFDIDEALALVNRAILHINKLQQQEATKTASPLQSTEIIGESPAMQEVFRAIGRLSQSHITVLINGESGTGKELVAHALHKHSPRRAKPFIALNMAAIPKDLIETELFGHEKGAFTGANTQHQGRFEQANGGTLFLDEIGDMPFETQTRLLRVLADGEFYRVGGHIPVKVDVRIVAATHQDLEKLVNEGRFREDLYHRLNVIRIHIPKLAHRSEDIPMLAQHFLARAGKELGVSPKILRTETTDYMQQLPWPGNVRQLENTCRWLTVMITGREVYPEDLPSELKQVPLQKSSETSQPAPSFERISLHHWDELLSQWAIQKLKNGEMKILDIATPMFERTLINAALQQTRGRKRHAAELLGWGRNTLTRKLKELGMDSADDDDEDEHKATLSEA
Complex: ATP_A_2(2C96) / Model_114(2C96/A) = [8.4] Download1239.326.96MSQNKIWVIDDDRAMRWVLEKTFKEEGFDVTNFEEAQTALERLHHDAPDVILTDIRMPGIDGLTFLSKVKNSHPDLPVIIMTAHSDLESAVSSYQTGAFEYLPKPFDIDEALALVNRAILHINKLQQQEATKTASPLQSTEIIGESPAMQEVFRAIGRLSQSHITVLINGESGTGKELVAHALHKHSPRRAKPFIALNMAAIPKDLIETELFGHEKGAFTGANTQHQGRFEQANGGTLFLDEIGDMPFETQTRLLRVLADGEFYRVGGHIPVKVDVRIVAATHQDLEKLVNEGRFREDLYHRLNVIRIHIPKLAHRSEDIPMLAQHFLARAGKELGVSPKILRTETTDYMQQLPWPGNVRQLENTCRWLTVMITGREVYPEDLPSELKQVPLQKSSETSQPAPSFERISLHHWDELLSQWAIQKLKNGEMKILDIATPMFERTLINAALQQTRGRKRHAAELLGWGRNTLTRKLKELGMDSADDDDEDEHKATLSEA
Complex: AGS_A_2(5EXS) / Model_17(5EXS/A) = [8.0] Download1236.958.19MSQNKIWVIDDDRAMRWVLEKTFKEEGFDVTNFEEAQTALERLHHDAPDVILTDIRMPGIDGLTFLSKVKNSHPDLPVIIMTAHSDLESAVSSYQTGAFEYLPKPFDIDEALALVNRAILHINKLQQQEATKTASPLQSTEIIGESPAMQEVFRAIGRLSQSHITVLINGESGTGKELVAHALHKHSPRRAKPFIALNMAAIPKDLIETELFGHEKGAFTGANTQHQGRFEQANGGTLFLDEIGDMPFETQTRLLRVLADGEFYRVGGHIPVKVDVRIVAATHQDLEKLVNEGRFREDLYHRLNVIRIHIPKLAHRSEDIPMLAQHFLARAGKELGVSPKILRTETTDYMQQLPWPGNVRQLENTCRWLTVMITGREVYPEDLPSELKQVPLQKSSETSQPAPSFERISLHHWDELLSQWAIQKLKNGEMKILDIATPMFERTLINAALQQTRGRKRHAAELLGWGRNTLTRKLKELGMDSADDDDEDEHKATLSEA
Complex: ANP_A_2(2C99) / Model_112(2C99/A) = [7.8] Download1299.565.13MSQNKIWVIDDDRAMRWVLEKTFKEEGFDVTNFEEAQTALERLHHDAPDVILTDIRMPGIDGLTFLSKVKNSHPDLPVIIMTAHSDLESAVSSYQTGAFEYLPKPFDIDEALALVNRAILHINKLQQQEATKTASPLQSTEIIGESPAMQEVFRAIGRLSQSHITVLINGESGTGKELVAHALHKHSPRRAKPFIALNMAAIPKDLIETELFGHEKGAFTGANTQHQGRFEQANGGTLFLDEIGDMPFETQTRLLRVLADGEFYRVGGHIPVKVDVRIVAATHQDLEKLVNEGRFREDLYHRLNVIRIHIPKLAHRSEDIPMLAQHFLARAGKELGVSPKILRTETTDYMQQLPWPGNVRQLENTCRWLTVMITGREVYPEDLPSELKQVPLQKSSETSQPAPSFERISLHHWDELLSQWAIQKLKNGEMKILDIATPMFERTLINAALQQTRGRKRHAAELLGWGRNTLTRKLKELGMDSADDDDEDEHKATLSEA
Complex: AMP_A_2(2VII) / Model_111(2VII/A) = [5.3] Download1175.557.22MSQNKIWVIDDDRAMRWVLEKTFKEEGFDVTNFEEAQTALERLHHDAPDVILTDIRMPGIDGLTFLSKVKNSHPDLPVIIMTAHSDLESAVSSYQTGAFEYLPKPFDIDEALALVNRAILHINKLQQQEATKTASPLQSTEIIGESPAMQEVFRAIGRLSQSHITVLINGESGTGKELVAHALHKHSPRRAKPFIALNMAAIPKDLIETELFGHEKGAFTGANTQHQGRFEQANGGTLFLDEIGDMPFETQTRLLRVLADGEFYRVGGHIPVKVDVRIVAATHQDLEKLVNEGRFREDLYHRLNVIRIHIPKLAHRSEDIPMLAQHFLARAGKELGVSPKILRTETTDYMQQLPWPGNVRQLENTCRWLTVMITGREVYPEDLPSELKQVPLQKSSETSQPAPSFERISLHHWDELLSQWAIQKLKNGEMKILDIATPMFERTLINAALQQTRGRKRHAAELLGWGRNTLTRKLKELGMDSADDDDEDEHKATLSEA
Consensus
[pKd Mean = 7.60]		-1159
(s=161)		7
(s=1)		MSQNKIWVIDDDRAMRWVLEKTFKEEGFDVTNFEEAQTALERLHHDAPDVILTDIRMPGIDGLTFLSKVKNSHPDLPVIIMTAHSDLESAVSSYQTGAFEYLPKPFDIDEALALVNRAILHINKLQQQEATKTASPLQSTEIIGESPAMQEVFRAIGRLSQSHITVLINGESGTGKELVAHALHKHSPRRAKPFIALNMAAIPKDLIETELFGHEKGAFTGANTQHQGRFEQANGGTLFLDEIGDMPFETQTRLLRVLADGEFYRVGGHIPVKVDVRIVAATHQDLEKLVNEGRFREDLYHRLNVIRIHIPKLAHRSEDIPMLAQHFLARAGKELGVSPKILRTETTDYMQQLPWPGNVRQLENTCRWLTVMITGREVYPEDLPSELKQVPLQKSSETSQPAPSFERISLHHWDELLSQWAIQKLKNGEMKILDIATPMFERTLINAALQQTRGRKRHAAELLGWGRNTLTRKLKELGMDSADDDDEDEHKATLSEA



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]
ILE142CB23510[N], 13[C],
ILE142CD1655[N], 1[C],
ILE142CG120510[N], 10[C],
ILE142O1656[C], 10[N],
ILE142CA33519[C], 14[N],
ILE142N21510[N], 11[C],
ILE142C26511[N], 15[C],
ILE142CG229514[C], 15[N],
ILE143CD11557[C], 8[N],
ILE143N34519[C], 15[N],
ILE143CA27513[N], 14[C],
ILE143CG126511[C], 15[N],
ILE143CG219510[N], 9[C],
ILE143C21510[N], 11[C],
ILE143CB29515[C], 14[N],
ILE143O28515[C], 13[N],
GLY144N1253[C], 9[N],
GLY144CA454[N],
MET149CB151[N],
MET149CG454[N],
MET149CE1056[N], 4[C],
MET149SD752[C], 5[N],
GLY170O555[O],
GLY170C454[O],
GLU171CA151[O],
GLU171C1955[P], 1[N], 13[O],
GLU171O27518[O], 1[N], 8[P],
SER172CA3151[S], 8[P], 1[N], 21[O],
SER172OG1455[P], 1[N], 8[O],
SER172O23515[O], 1[N], 7[P],
SER172CB2256[P], 1[N], 15[O],
SER172N2055[P], 1[N], 14[O],
SER172C3058[P], 1[N], 21[O],
GLY173N5651[S], 6[C], 12[P], 1[N], 36[O],
GLY173C69510[P], 17[C], 9[N], 33[O],
GLY173CA67513[C], 12[P], 1[N], 41[O],
GLY173O70526[O], 11[N], 24[C], 9[P],
THR174CB15510[O], 5[P],
THR174CG2555[O],
THR174CA45519[O], 7[N], 9[P], 10[C],
THR174C67517[C], 9[P], 11[N], 30[O],
THR174O51514[N], 17[O], 15[C], 5[P],
THR174OG12055[P], 1[N], 14[O],
THR174N60531[O], 6[N], 12[C], 11[P],
GLY175CA94535[O], 12[N], 38[C], 9[P],
GLY175C6059[P], 12[C], 8[N], 31[O],
GLY175O4559[P], 8[C], 5[N], 23[O],
GLY175N85529[C], 9[P], 11[N], 36[O],
LYS176C32522[O], 9[P], 1[S],
LYS176CG2951[S], 6[P], 1[N], 21[O],
LYS176CE3358[P], 1[N], 23[O], 1[S],
LYS176N49532[O], 1[N], 6[C], 9[P], 1[S],
LYS176CA35524[O], 1[N], 9[P], 1[S],
LYS176NZ36526[O], 1[N], 8[P], 1[S],
LYS176O18514[O], 4[P],
LYS176CB39526[O], 1[N], 11[P], 1[S],
LYS176CD22515[O], 6[P], 1[S],
GLU177O555[O],
GLU177CG1851[S], 13[O], 4[P],
GLU177CD1351[P], 12[O],
GLU177OE2252[O],
GLU177OE119513[O], 6[P],
GLU177CA3351[S], 9[P], 23[O],
GLU177N45533[O], 1[N], 9[P], 1[C], 1[S],
GLU177C1954[P], 15[O],
GLU177CB4051[S], 29[O], 1[C], 9[P],
LEU178N3359[P], 1[C], 23[O],
LEU178C454[O],
LEU178CB53514[O], 12[N], 4[P], 23[C],
LEU178CG75538[C], 2[P], 18[N], 17[O],
LEU178CA1156[O], 1[C], 4[P],
LEU178CD17652[P], 39[C], 20[N], 15[O],
LEU178CD24652[P], 20[C], 11[O], 13[N],
VAL179N454[O],
ASN198ND2252[O],
ASN198OD1252[O],
PHE239CE2453[O], 1[S],
PHE239CZ651[S], 5[O],
ASP241CA151[S],
ASP241CB453[O], 1[S],
ASP241CG1654[P], 11[O], 1[S],
ASP241OD11654[P], 11[O], 1[S],
ASP241OD22251[S], 15[O], 1[N], 5[P],
GLU242CD252[O],
GLU242N151[S],
GLU242CG352[O], 1[S],
GLU242OE1151[O],
GLU242OE2252[O],
ALA281CA151[S],
ALA281O151[S],
ALA281C151[S],
ALA281CB151[S],
HIS283NE2656[O],
HIS283ND1451[P], 3[O],
HIS283N151[O],
HIS283CE11352[P], 1[N], 10[O],
HIS283CB151[O],
HIS283CA151[O],
HIS283CG151[O],
ILE310CG2151[O],
ILE310CD1353[O],
ARG316CZ1056[N], 4[C],
ASP319OD2151[N],
LEU323CD239519[N], 20[C],
LEU323CB653[N], 3[C],
LEU323CG22513[C], 9[N],
LEU323CA352[C], 1[N],
LEU323CD123513[C], 10[N],
HIS326CB652[C], 4[N],
HIS326NE2652[C], 4[N],
HIS326CE11455[N], 2[O], 7[C],
HIS326CD2452[C], 2[N],
HIS326CG754[N], 3[C],
HIS326ND11451[O], 5[N], 8[C],
PHE327CE22754[O], 9[N], 14[C],
PHE327CD2652[C], 1[N], 3[O],
PHE327CD11255[C], 3[N], 4[O],
PHE327CE132518[C], 9[N], 5[O],
PHE327CG151[N],
PHE327CZ4957[O], 15[N], 27[C],
ARG330CZ19510[C], 5[N], 4[O],
ARG330CD252[O],
ARG330NE1054[C], 2[N], 4[O],
VAL359N1055[C], 5[O],
VAL359CG25555[O], 21[N], 29[C],
VAL359O30516[C], 6[N], 8[O],
VAL359CG187515[O], 23[N], 49[C],
VAL359CB67543[C], 16[N], 8[O],
VAL359C3859[O], 6[N], 23[C],
VAL359CA37522[C], 10[N], 5[O],
ARG360C1055[O], 5[C],
ARG360NE4756[P], 14[C], 1[N], 26[O],
ARG360CG26512[O], 14[C],
ARG360CZ62534[O], 1[N], 12[P], 15[C],
ARG360O252[C],
ARG360N47528[C], 5[N], 14[O],
ARG360CD18510[C], 1[P], 7[O],
ARG360CA33520[C], 1[N], 12[O],
ARG360CB4052[P], 19[C], 19[O],
GLU363OE140521[C], 3[N], 16[O],
GLU363CD1859[O], 9[C],
GLU363CG854[O], 4[C],
GLU363CB1156[C], 5[O],
GLU363OE21356[C], 7[O],
Total = 144



Download csv file of statistical distribution of contacts