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] : 4 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C5_S1
Complex: 5GY_A_6(5DX6) / Model_46(5DX6/A) = [7.8] Download1545.9434.52MDEKMKQGSKSVVESLINHHVDYVFGIPGAKIDGVFNELEDQGPELIVTRHEQNAAFMAQAIGRITGEPGVVIATSGPGASNLATGLVTATAEGDPVLAIAGQVKRSDLLKLTHQSMDNAALFQPITKYSAEIQDPETISEVIANAYRMAKSSKKGASFISIPQDVVDAPVQGNVIKPLSDPKLGSASADDIRYLAERIREAKLPVLLVGMRGSSEKETLAIRQLVGKTALPVVETFQAAGVISRELEAHFFGRVGLFRNQPGDMLLKRSDLVIAIGYDPIEYEARNWNAEKDARIIVIDEAPAEIDPFMQPERELIGDISATLDLLTGSLEPQQVSEDAKEYLASLQAELTERDIVQSKGEAGILHPLEVINTLQSKVTDDMTVTVDVGSHYIWMARHFRSYEPRHLLFSNGMQTLGVALPWAISAALVRPNTQIVSVSGDGGFLFSAQDLETAVRKKLNIVHLIWNDGHYNMVEFQEKMKYQRASGVDFGPVDFVKYAEAFGAKGIRATSVEELEKALEEGFATEGPVIIDIPIDYRDNEKLGETILPDQFY
Complex: TPP_B_8(1OZF) / Model_42(1OZF/B) = [5.6] Download1002.8936.92MDEKMKQGSKSVVESLINHHVDYVFGIPGAKIDGVFNELEDQGPELIVTRHEQNAAFMAQAIGRITGEPGVVIATSGPGASNLATGLVTATAEGDPVLAIAGQVKRSDLLKLTHQSMDNAALFQPITKYSAEIQDPETISEVIANAYRMAKSSKKGASFISIPQDVVDAPVQGNVIKPLSDPKLGSASADDIRYLAERIREAKLPVLLVGMRGSSEKETLAIRQLVGKTALPVVETFQAAGVISRELEAHFFGRVGLFRNQPGDMLLKRSDLVIAIGYDPIEYEARNWNAEKDARIIVIDEAPAEIDPFMQPERELIGDISATLDLLTGSLEPQQVSEDAKEYLASLQAELTERDIVQSKGEAGILHPLEVINTLQSKVTDDMTVTVDVGSHYIWMARHFRSYEPRHLLFSNGMQTLGVALPWAISAALVRPNTQIVSVSGDGGFLFSAQDLETAVRKKLNIVHLIWNDGHYNMVEFQEKMKYQRASGVDFGPVDFVKYAEAFGAKGIRATSVEELEKALEEGFATEGPVIIDIPIDYRDNEKLGETILPDQFY
Complex: EN0_B_7(5D6R) / Model_4(5D6R/B) = [5.6] Download1619.7833.50MDEKMKQGSKSVVESLINHHVDYVFGIPGAKIDGVFNELEDQGPELIVTRHEQNAAFMAQAIGRITGEPGVVIATSGPGASNLATGLVTATAEGDPVLAIAGQVKRSDLLKLTHQSMDNAALFQPITKYSAEIQDPETISEVIANAYRMAKSSKKGASFISIPQDVVDAPVQGNVIKPLSDPKLGSASADDIRYLAERIREAKLPVLLVGMRGSSEKETLAIRQLVGKTALPVVETFQAAGVISRELEAHFFGRVGLFRNQPGDMLLKRSDLVIAIGYDPIEYEARNWNAEKDARIIVIDEAPAEIDPFMQPERELIGDISATLDLLTGSLEPQQVSEDAKEYLASLQAELTERDIVQSKGEAGILHPLEVINTLQSKVTDDMTVTVDVGSHYIWMARHFRSYEPRHLLFSNGMQTLGVALPWAISAALVRPNTQIVSVSGDGGFLFSAQDLETAVRKKLNIVHLIWNDGHYNMVEFQEKMKYQRASGVDFGPVDFVKYAEAFGAKGIRATSVEELEKALEEGFATEGPVIIDIPIDYRDNEKLGETILPDQFY
Complex: HE3_A_7(1OZG) / Model_43(1OZG/A) = [5.3] Download1050.2836.92MDEKMKQGSKSVVESLINHHVDYVFGIPGAKIDGVFNELEDQGPELIVTRHEQNAAFMAQAIGRITGEPGVVIATSGPGASNLATGLVTATAEGDPVLAIAGQVKRSDLLKLTHQSMDNAALFQPITKYSAEIQDPETISEVIANAYRMAKSSKKGASFISIPQDVVDAPVQGNVIKPLSDPKLGSASADDIRYLAERIREAKLPVLLVGMRGSSEKETLAIRQLVGKTALPVVETFQAAGVISRELEAHFFGRVGLFRNQPGDMLLKRSDLVIAIGYDPIEYEARNWNAEKDARIIVIDEAPAEIDPFMQPERELIGDISATLDLLTGSLEPQQVSEDAKEYLASLQAELTERDIVQSKGEAGILHPLEVINTLQSKVTDDMTVTVDVGSHYIWMARHFRSYEPRHLLFSNGMQTLGVALPWAISAALVRPNTQIVSVSGDGGFLFSAQDLETAVRKKLNIVHLIWNDGHYNMVEFQEKMKYQRASGVDFGPVDFVKYAEAFGAKGIRATSVEELEKALEEGFATEGPVIIDIPIDYRDNEKLGETILPDQFY
Consensus
[pKd Mean = 6.08]
-1304
(s=279)
35
(s=1)
MDEKMKQGSKSVVESLINHHVDYVFGIPGAKIDGVFNELEDQGPELIVTRHEQNAAFMAQAIGRITGEPGVVIATSGPGASNLATGLVTATAEGDPVLAIAGQVKRSDLLKLTHQSMDNAALFQPITKYSAEIQDPETISEVIANAYRMAKSSKKGASFISIPQDVVDAPVQGNVIKPLSDPKLGSASADDIRYLAERIREAKLPVLLVGMRGSSEKETLAIRQLVGKTALPVVETFQAAGVISRELEAHFFGRVGLFRNQPGDMLLKRSDLVIAIGYDPIEYEARNWNAEKDARIIVIDEAPAEIDPFMQPERELIGDISATLDLLTGSLEPQQVSEDAKEYLASLQAELTERDIVQSKGEAGILHPLEVINTLQSKVTDDMTVTVDVGSHYIWMARHFRSYEPRHLLFSNGMQTLGVALPWAISAALVRPNTQIVSVSGDGGFLFSAQDLETAVRKKLNIVHLIWNDGHYNMVEFQEKMKYQRASGVDFGPVDFVKYAEAFGAKGIRATSVEELEKALEEGFATEGPVIIDIPIDYRDNEKLGETILPDQFY



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]
GLN53CD545[C],
GLN53CG141[C],
GLN53NE21244[N], 8[C],
GLN53OE1444[C],
PHE57CZ343[C],
PHE57CE1141[C],
THR85CG21446[N], 8[C],
THR85OG1941[N], 8[C],
THR89OG1141[C],
ASP388OD2544[O], 1[P],
ASP388CG1945[C], 2[S], 8[O], 4[P],
ASP388OD15244[P], 4[S], 15[O], 21[C], 8[N],
VAL389CG19542[F], 4[S], 21[O], 5[P], 49[C], 14[N],
VAL389CG25445[O], 4[S], 33[C], 12[N],
SER391OG4349[C], 3[S], 23[O], 8[P],
HIS392CE152412[C], 4[S], 28[O], 8[P],
HIS392NE23443[C], 23[O], 8[P],
HIS392CG3348[P], 25[O],
HIS392ND150410[C], 8[P], 28[O], 4[S],
HIS392CD22448[P], 16[O],
TYR393CE2141[O],
TYR393CG241[O], 1[S],
TYR393CD2141[O],
ILE394CD1242[O],
ILE394CG1343[O],
TRP395CD1545[O],
ASN412ND21442[O], 2[S], 2[C], 8[N],
ASN412CG642[O], 4[N],
ASN412OD1942[O], 7[N],
GLN415CG4741[P], 2[F], 6[O], 4[S], 22[C], 12[N],
GLN415NE23647[N], 16[C], 1[P], 6[O], 4[S], 2[F],
GLN415OE15441[P], 2[F], 6[O], 4[S], 29[C], 12[N],
GLN415CD48424[C], 11[N], 1[P], 2[F], 6[O], 4[S],
THR416CG230412[N], 18[C],
THR416OG126412[N], 14[C],
LEU417CD1109416[N], 54[C], 8[P], 4[S], 25[O], 2[F],
LEU417CG10444[S], 21[O], 2[F], 7[P], 16[N], 54[C],
LEU417CD2115454[C], 16[N], 2[F], 31[O], 4[S], 8[P],
VAL419CG1141[C],
SER440OG16412[O], 4[P],
ASP442OD23348[P], 25[O],
ASP442CG4048[P], 28[O], 4[C],
ASP442OD144428[O], 8[P], 8[C],
PHE447CZ7844[P], 12[O], 2[S], 15[N], 45[C],
PHE447CE14248[O], 26[C], 8[N],
PHE447CD123412[C], 7[N], 4[O],
PHE447CE282416[N], 47[C], 3[S], 12[O], 4[P],
PHE447CD27142[S], 9[O], 4[P], 41[C], 15[N],
PHE447CG3244[O], 20[C], 8[N],
ILE466CG21443[P], 11[O],
TRP467NE1444[O],
TRP467CE31644[P], 12[O],
TRP467CD21144[P], 7[O],
TRP467CE2444[O],
TRP467CD1444[O],
TRP467CZ2141[O],
TRP467CZ3444[O],
TRP467CG16412[O], 4[P],
ASN468OD1343[O],
ASP469OD24246[C], 8[P], 28[O],
ASP469CG4048[P], 28[O], 4[C],
ASP469OD141428[O], 8[P], 5[C],
HIS471CG3644[C], 24[O], 8[P],
HIS471ND13248[P], 24[O],
HIS471CD23644[C], 8[P], 24[O],
HIS471NE23543[C], 24[O], 8[P],
HIS471CE12947[P], 22[O],
TYR472CD27846[P], 24[O], 2[S], 37[C], 9[N],
TYR472CD17946[P], 4[S], 24[O], 7[N], 38[C],
TYR472CE27142[S], 17[O], 6[P], 9[N], 37[C],
TYR472CG80437[C], 7[N], 8[P], 24[O], 4[S],
TYR472CZ6544[P], 19[O], 34[C], 8[N],
TYR472CE16946[P], 2[S], 17[O], 36[C], 8[N],
ASN473ND22144[P], 16[O], 1[C],
ASN473CG3648[P], 24[O], 4[C],
ASN473OD129420[O], 6[P], 3[C],
MET474CG8244[S], 26[O], 2[F], 9[P], 7[N], 34[C],
MET474CE64433[C], 7[N], 2[F], 4[S], 15[O], 3[P],
MET474SD8549[P], 2[F], 26[O], 4[S], 36[C], 8[N],
VAL475CG15444[S], 3[O], 2[F], 1[P], 4[N], 40[C],
VAL475CG29246[P], 20[O], 4[S], 2[F], 14[N], 46[C],
GLU476CD141[O],
GLU476OE1942[P], 7[O],
GLN478CD1842[F], 1[S], 5[O], 1[P], 7[C], 2[N],
GLN478CG941[P], 3[O], 2[F], 3[C],
GLN478NE228415[C], 2[N], 1[P], 2[F], 6[O], 2[S],
GLN478OE11941[P], 2[F], 5[O], 1[S], 9[C], 1[N],
LYS482NZ141[O],
VAL489CG1949[C],
PHE491CE238410[C], 8[P], 20[O],
PHE491CD216412[O], 4[P],
PHE491CG444[O],
PHE491CE120416[O], 4[P],
PHE491CD1545[O],
PHE491CZ35420[O], 8[P], 7[C],
ILE536CG1444[O],
ILE536CG2444[O],
TYR538CE13042[C], 22[O], 6[P],
TYR538CZ32423[O], 8[P], 1[C],
TYR538CG2044[P], 16[O],
TYR538CE23042[C], 6[P], 22[O],
TYR538CD224418[O], 6[P],
TYR538CD12246[P], 16[O],
ASN541ND21644[P], 12[O],
ASN541CG747[O],
ASN541OD1242[O],
Total = 106



Download csv file of statistical distribution of contacts