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] : 4 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: AGP_A_2(2ZJ4) / Model_13(2ZJ4/A) = [4.4] Download583.0231.67MCGIVGMIGLKNVTPGLIDGLEKLEYRGYDSAGIFVSDGTTDYLVKAQGRIQNLKNKINIDTTGNIGIGHTRWATHGQPSEENAHPHTSQSGRFVLVHNGVIENFEELKIAYLANDHFIGETDTEIIAHLIETFAKDTTTQEAFLKALRVIKGSYAFALIDRTAPDVIYVAKNKSPLLIGLGDGFNVIASDAMAMLAHTKEFVEIEDEEMVTVTSEKVIIQNFAGDIVERSSFEAQVDASDIEKGTYPFYMLKEIDEQPIIMRRIAQKYVTEDNRVSLDQKLVDTLSDSDRIYIVACGTSYHAGLAGKQTLEKLTQIPVEVHLASEFGYNTPLLSKKPFFIFLSQSGETADSRQVLVKINRLGYPSLTITNVAGSTLSREASFTLLLHAGPEIAVASTKAYTAQIAVLTLLAKAIGDKKEFETSLVFDITHELSLVANAMESVIAQKDYLEELAEVYLSDTRNAFYIGRGADYNVSLEAALKLKEISYIQAEGFAAGELKHGTIALIEEGTPVIGIISEEVTGAHTRGNLKEVESRGAKTLVIVSEGLEKESDQLVLPTVHPYLTTLTTVVPTQLLAYYATLLRGFDVDKPRNLAKSVTVE
Complex: G6Q_B_4(2J6H) / Model_25(2J6H/B) = [4.4] Download571.4429.29MCGIVGMIGLKNVTPGLIDGLEKLEYRGYDSAGIFVSDGTTDYLVKAQGRIQNLKNKINIDTTGNIGIGHTRWATHGQPSEENAHPHTSQSGRFVLVHNGVIENFEELKIAYLANDHFIGETDTEIIAHLIETFAKDTTTQEAFLKALRVIKGSYAFALIDRTAPDVIYVAKNKSPLLIGLGDGFNVIASDAMAMLAHTKEFVEIEDEEMVTVTSEKVIIQNFAGDIVERSSFEAQVDASDIEKGTYPFYMLKEIDEQPIIMRRIAQKYVTEDNRVSLDQKLVDTLSDSDRIYIVACGTSYHAGLAGKQTLEKLTQIPVEVHLASEFGYNTPLLSKKPFFIFLSQSGETADSRQVLVKINRLGYPSLTITNVAGSTLSREASFTLLLHAGPEIAVASTKAYTAQIAVLTLLAKAIGDKKEFETSLVFDITHELSLVANAMESVIAQKDYLEELAEVYLSDTRNAFYIGRGADYNVSLEAALKLKEISYIQAEGFAAGELKHGTIALIEEGTPVIGIISEEVTGAHTRGNLKEVESRGAKTLVIVSEGLEKESDQLVLPTVHPYLTTLTTVVPTQLLAYYATLLRGFDVDKPRNLAKSVTVE
Complex: G6P_A_2(1MOR) / Model_10(1MOR/A) = [4.2] Download677.5433.95MCGIVGMIGLKNVTPGLIDGLEKLEYRGYDSAGIFVSDGTTDYLVKAQGRIQNLKNKINIDTTGNIGIGHTRWATHGQPSEENAHPHTSQSGRFVLVHNGVIENFEELKIAYLANDHFIGETDTEIIAHLIETFAKDTTTQEAFLKALRVIKGSYAFALIDRTAPDVIYVAKNKSPLLIGLGDGFNVIASDAMAMLAHTKEFVEIEDEEMVTVTSEKVIIQNFAGDIVERSSFEAQVDASDIEKGTYPFYMLKEIDEQPIIMRRIAQKYVTEDNRVSLDQKLVDTLSDSDRIYIVACGTSYHAGLAGKQTLEKLTQIPVEVHLASEFGYNTPLLSKKPFFIFLSQSGETADSRQVLVKINRLGYPSLTITNVAGSTLSREASFTLLLHAGPEIAVASTKAYTAQIAVLTLLAKAIGDKKEFETSLVFDITHELSLVANAMESVIAQKDYLEELAEVYLSDTRNAFYIGRGADYNVSLEAALKLKEISYIQAEGFAAGELKHGTIALIEEGTPVIGIISEEVTGAHTRGNLKEVESRGAKTLVIVSEGLEKESDQLVLPTVHPYLTTLTTVVPTQLLAYYATLLRGFDVDKPRNLAKSVTVE
Complex: GLP_X_2(2VF5) / Model_5(2VF5/X) = [3.3] Download625.5130.96MCGIVGMIGLKNVTPGLIDGLEKLEYRGYDSAGIFVSDGTTDYLVKAQGRIQNLKNKINIDTTGNIGIGHTRWATHGQPSEENAHPHTSQSGRFVLVHNGVIENFEELKIAYLANDHFIGETDTEIIAHLIETFAKDTTTQEAFLKALRVIKGSYAFALIDRTAPDVIYVAKNKSPLLIGLGDGFNVIASDAMAMLAHTKEFVEIEDEEMVTVTSEKVIIQNFAGDIVERSSFEAQVDASDIEKGTYPFYMLKEIDEQPIIMRRIAQKYVTEDNRVSLDQKLVDTLSDSDRIYIVACGTSYHAGLAGKQTLEKLTQIPVEVHLASEFGYNTPLLSKKPFFIFLSQSGETADSRQVLVKINRLGYPSLTITNVAGSTLSREASFTLLLHAGPEIAVASTKAYTAQIAVLTLLAKAIGDKKEFETSLVFDITHELSLVANAMESVIAQKDYLEELAEVYLSDTRNAFYIGRGADYNVSLEAALKLKEISYIQAEGFAAGELKHGTIALIEEGTPVIGIISEEVTGAHTRGNLKEVESRGAKTLVIVSEGLEKESDQLVLPTVHPYLTTLTTVVPTQLLAYYATLLRGFDVDKPRNLAKSVTVE
Consensus
[pKd Mean = 4.08]		-614
(s=41)		31
(s=1)		MCGIVGMIGLKNVTPGLIDGLEKLEYRGYDSAGIFVSDGTTDYLVKAQGRIQNLKNKINIDTTGNIGIGHTRWATHGQPSEENAHPHTSQSGRFVLVHNGVIENFEELKIAYLANDHFIGETDTEIIAHLIETFAKDTTTQEAFLKALRVIKGSYAFALIDRTAPDVIYVAKNKSPLLIGLGDGFNVIASDAMAMLAHTKEFVEIEDEEMVTVTSEKVIIQNFAGDIVERSSFEAQVDASDIEKGTYPFYMLKEIDEQPIIMRRIAQKYVTEDNRVSLDQKLVDTLSDSDRIYIVACGTSYHAGLAGKQTLEKLTQIPVEVHLASEFGYNTPLLSKKPFFIFLSQSGETADSRQVLVKINRLGYPSLTITNVAGSTLSREASFTLLLHAGPEIAVASTKAYTAQIAVLTLLAKAIGDKKEFETSLVFDITHELSLVANAMESVIAQKDYLEELAEVYLSDTRNAFYIGRGADYNVSLEAALKLKEISYIQAEGFAAGELKHGTIALIEEGTPVIGIISEEVTGAHTRGNLKEVESRGAKTLVIVSEGLEKESDQLVLPTVHPYLTTLTTVVPTQLLAYYATLLRGFDVDKPRNLAKSVTVE



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]
TYR26CD2141[O],
MET251CE141[O],
CYS297SG41423[O], 4[P], 14[C],
THR299CG24641[N], 3[P], 20[O], 22[C],
THR299OG152424[C], 26[O], 2[N],
SER300OG5544[P], 29[O], 22[C],
HIS302CD2644[O], 2[C],
HIS302CG646[O],
HIS302NE2742[C], 5[O],
HIS302CE1846[O], 2[C],
HIS302ND11047[O], 3[C],
PHE342CD21148[O], 3[P],
PHE342CE11243[P], 8[O], 1[C],
PHE342CZ1843[C], 3[P], 12[O],
PHE342CG343[O],
PHE342CE21742[C], 12[O], 3[P],
PHE342CD1443[O], 1[P],
SER344OG3944[P], 23[O], 12[C],
GLN345CG4144[P], 23[O], 14[C],
GLN345CD2643[C], 19[O], 4[P],
GLN345NE245416[C], 24[O], 4[P], 1[N],
GLN345OE11244[P], 8[O],
SER346OG43422[O], 4[P], 17[C],
GLU348CG444[O],
THR349OG151421[C], 26[O], 4[P],
THR349CG246417[C], 4[P], 25[O],
ASP351OD2141[O],
SER352OG28418[O], 4[P], 6[C],
ARG353CG141[O],
THR370CG2343[O],
THR370OG1846[O], 2[P],
VAL372CG2343[O],
LEU377CD11343[P], 10[O],
LEU377CD2541[P], 4[O],
LEU377CG444[O],
GLU392CD844[O], 3[C], 1[N],
GLU392OE13341[N], 3[P], 18[O], 11[C],
GLU392OE2444[O],
GLU392CG242[O],
VAL395CG21344[O], 7[C], 2[N],
VAL395CG134418[C], 14[O], 2[N],
SER397OG5142[N], 25[O], 4[P], 20[C],
THR398CG2141[O],
TYR401CD1444[O],
TYR401CG141[O],
GLN404OE124416[O], 4[P], 4[C],
GLN404NE22845[C], 4[P], 19[O],
GLN404CG444[O],
GLN404CD19415[O], 4[P],
GLU478CD1544[C], 11[O],
GLU478CG342[O], 1[C],
GLU478OE123411[O], 12[C],
GLU478OE218411[O], 7[C],
LEU481CD129413[C], 14[O], 2[N],
LEU481CG2741[N], 12[O], 14[C],
LEU481CD241422[C], 17[O], 2[N],
LYS482CE2141[N], 10[O], 10[C],
LYS482CG543[O], 2[C],
LYS482CD1141[N], 6[O], 4[C],
LYS482NZ26413[C], 12[O], 1[N],
GLU485CG2942[N], 15[C], 12[O],
GLU485CD3942[N], 17[O], 20[C],
GLU485OE132414[O], 16[C], 2[N],
GLU485OE242418[O], 22[C], 2[N],
ILE486CG2341[C], 2[O],
PRO591CD342[N], 1[O],
PRO591CG442[N], 1[O], 1[C],
LEU594CG1749[C], 6[O], 2[N],
LEU594CD22142[N], 11[C], 8[O],
LEU594CD12148[O], 11[C], 2[N],
LYS596CG3942[N], 3[P], 19[O], 15[C],
LYS596NZ54427[O], 4[P], 21[C], 2[N],
LYS596CE53420[C], 4[P], 27[O], 2[N],
LYS596CD47424[O], 3[P], 18[C], 2[N],
SER597OG4041[N], 13[C], 4[P], 22[O],
VAL598CG24642[N], 23[C], 3[P], 18[O],
VAL598CG11246[O], 6[C],
THR599CG2242[O],
Total = 78



Download csv file of statistical distribution of contacts