Binding Site Information :
Doc...
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 :C10_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 C10_S1
Complex: 3UA_A_7(4RPK) / Model_31(4RPK/A) = [7.8] Download1153.4828.35MLEAVHTEKQWERSATELPPFIIKRLPVRLTFDNNYFNDRYQVIPIGGYNVIIENILKDVEVGLGVDCFDYREELEASANKVAFTGMIDQYFDYKHGELEYRSLRFKHEVLDEENHQGNAVVNYTDREIPYTRIIEHKKFEYGLQPKTVITHEYPADWKRGDEPYYPINDEKNNAIFSKYHEEASQNDKVIFCGRLADYKY
Complex: UDP_A_7(4RPG) / Model_37(4RPG/A) = [7.5] Download786.8222.63MLEAVHTEKQWERSATELPPFIIKRLPVRLTFDNNYFNDRYQVIPIGGYNVIIENILKDVEVGLGVDCFDYREELEASANKVAFTGMIDQYFDYKHGELEYRSLRFKHEVLDEENHQGNAVVNYTDREIPYTRIIEHKKFEYGLQPKTVITHEYPADWKRGDEPYYPINDEKNNAIFSKYHEEASQNDKVIFCGRLADYKY
Complex: GDU_C_9(4RPH) / Model_34(4RPH/C) = [6.7] Download1210.9628.35MLEAVHTEKQWERSATELPPFIIKRLPVRLTFDNNYFNDRYQVIPIGGYNVIIENILKDVEVGLGVDCFDYREELEASANKVAFTGMIDQYFDYKHGELEYRSLRFKHEVLDEENHQGNAVVNYTDREIPYTRIIEHKKFEYGLQPKTVITHEYPADWKRGDEPYYPINDEKNNAIFSKYHEEASQNDKVIFCGRLADYKY
Complex: FMN_A_4(3KYB) / Model_41(3KYB/A) = [6.2] Download1465.8734.05MLEAVHTEKQWERSATELPPFIIKRLPVRLTFDNNYFNDRYQVIPIGGYNVIIENILKDVEVGLGVDCFDYREELEASANKVAFTGMIDQYFDYKHGELEYRSLRFKHEVLDEENHQGNAVVNYTDREIPYTRIIEHKKFEYGLQPKTVITHEYPADWKRGDEPYYPINDEKNNAIFSKYHEEASQNDKVIFCGRLADYKY
Complex: UPG_A_4(3GF4) / Model_18(3GF4/A) = [5.5] Download1639.1636.70MLEAVHTEKQWERSATELPPFIIKRLPVRLTFDNNYFNDRYQVIPIGGYNVIIENILKDVEVGLGVDCFDYREELEASANKVAFTGMIDQYFDYKHGELEYRSLRFKHEVLDEENHQGNAVVNYTDREIPYTRIIEHKKFEYGLQPKTVITHEYPADWKRGDEPYYPINDEKNNAIFSKYHEEASQNDKVIFCGRLADYKY
Consensus
[pKd Mean = 6.74]		-1251
(s=291)		30
(s=4)		MLEAVHTEKQWERSATELPPFIIKRLPVRLTFDNNYFNDRYQVIPIGGYNVIIENILKDVEVGLGVDCFDYREELEASANKVAFTGMIDQYFDYKHGELEYRSLRFKHEVLDEENHQGNAVVNYTDREIPYTRIIEHKKFEYGLQPKTVITHEYPADWKRGDEPYYPINDEKNNAIFSKYHEEASQNDKVIFCGRLADYKY



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]
HIS6CD2123649[C], 53[O], 11[P], 10[N],
HIS6CG10464[P], 44[O], 46[C], 10[N],
HIS6NE2149611[P], 58[C], 70[O], 10[N],
HIS6CE1140656[C], 63[O], 11[P], 10[N],
HIS6ND1116610[N], 50[O], 48[C], 8[P],
THR7OG185645[C], 30[O], 10[N],
THR7CG262610[N], 32[C], 20[O],
GLN10NE2113647[C], 50[O], 11[P], 5[N],
GLN10CG120652[C], 51[O], 10[P], 7[N],
GLN10OE1104642[C], 49[O], 10[P], 3[N],
GLN10CD118611[P], 52[O], 49[C], 6[N],
TRP11CD24862[N], 15[O], 31[C],
TRP11CG42614[O], 28[C],
TRP11NE110267[N], 39[O], 48[C], 8[P],
TRP11CE280632[O], 37[C], 5[P], 6[N],
TRP11CE33161[N], 19[C], 11[O],
TRP11CZ291641[O], 38[C], 9[P], 3[N],
TRP11CD180630[O], 42[C], 1[P], 7[N],
TRP11CZ33362[N], 19[C], 12[O],
LEU18CD2962[C], 7[O],
LEU18CG767[O],
LEU18CD120612[C], 8[O],
ILE22CG15362[N], 32[C], 19[O],
ILE22CG29968[P], 44[C], 40[O], 7[N],
ILE22CD142628[C], 13[O], 1[N],
ILE23CG16567[N], 23[O], 35[C],
ILE23CD16763[P], 32[C], 25[O], 7[N],
ILE23CG23364[N], 17[C], 12[O],
ARG25NE9965[N], 8[P], 44[O], 2[F], 40[C],
ARG25CD85633[C], 39[O], 2[F], 7[P], 4[N],
ARG25CZ9968[P], 37[C], 3[F], 47[O], 4[N],
ARG25CG6066[P], 31[O], 1[F], 20[C], 2[N],
LEU26CD111868[P], 1[F], 50[O], 49[C], 10[N],
LEU26CG9769[N], 42[O], 1[F], 39[C], 6[P],
LEU26CD29968[N], 6[P], 43[O], 42[C],
PRO27CD363[O],
TYR36CE2137650[C], 65[O], 6[F], 11[P], 3[N],
TYR36CG72635[O], 4[F], 26[C], 6[P],
TYR36CD2101610[P], 36[C], 6[F], 47[O],
TYR36CE1119610[N], 53[O], 3[F], 44[C], 8[P],
TYR36CZ158664[C], 65[O], 6[F], 11[P], 10[N],
TYR36CD18066[P], 3[F], 39[O], 31[C],
PHE37CZ7869[P], 6[F], 37[O], 24[C],
PHE37CE17469[P], 34[O], 6[F], 23[C],
PHE37CD15762[P], 5[F], 26[O], 22[C],
PHE37CD241616[O], 4[F], 17[C], 2[P],
PHE37CE26763[P], 6[F], 30[O], 26[C],
PHE37CG28613[C], 10[O], 4[F],
GLN42NE2161[O],
TYR101CD2262[C],
ARG102CG868[C],
ARG102CZ262[C],
ARG102CD666[C],
ARG102NE464[C],
LEU104CD12764[P], 8[C], 14[O], 1[F],
LEU104CG661[C], 5[O],
LEU104CD2963[C], 6[O],
PHE106CZ161[O],
VAL121CG239615[O], 3[F], 19[C], 1[P],
VAL121CG14763[F], 21[O], 21[C], 1[P],
ASN123ND2125610[N], 51[O], 2[F], 53[C], 9[P],
ASN123OD19868[P], 39[O], 41[C], 10[N],
ASN123CG84610[N], 36[O], 32[C], 6[P],
THR125OG11565[O], 5[C], 5[N],
THR125CG240610[N], 20[C], 10[O],
THR132CG2765[O], 2[C],
THR132OG12161[N], 2[P], 5[C], 13[O],
ARG133CD96610[P], 36[C], 4[F], 45[O],
ARG133CZ117643[C], 6[F], 55[O], 11[P],
ARG133NE95649[O], 6[F], 29[C], 10[P],
ARG133CG4961[F], 25[O], 19[C], 4[P],
ILE135CD129614[C], 2[F], 12[O],
ILE135CG11968[C], 9[O], 2[F],
ILE135CG2261[O], 1[C],
PHE140CE21662[F], 7[O], 6[C],
PHE140CD1261[C], 1[O],
PHE140CD2261[F], 1[O],
PHE140CE1862[C], 2[F], 4[O],
PHE140CZ1762[F], 8[O], 7[C],
GLU153OE254619[C], 26[O], 3[F], 5[P],
GLU153CD4564[P], 1[F], 24[O], 15[C],
GLU153CG565[O],
GLU153OE15264[P], 4[F], 24[O], 19[C],
PRO155CG161[C],
TYR165CD2161[O],
TYR166CZ113642[C], 51[O], 5[F], 11[P], 3[N],
TYR166CD16863[N], 7[P], 32[O], 1[F], 25[C],
TYR166CE2104610[P], 37[C], 4[F], 48[O], 4[N],
TYR166CE19263[N], 3[F], 45[O], 31[C], 8[P],
TYR166CG6164[N], 21[C], 1[F], 30[O], 5[P],
TYR166CD28164[N], 2[F], 39[O], 28[C], 8[P],
PRO167CG14610[C], 1[O], 3[N],
PRO167CD1764[N], 1[O], 12[C],
ILE168CD1363[C],
ILE168CG1565[C],
ILE168CG2363[C],
ASN169ND21068[C], 1[O], 1[N],
ASN169OD1161[C],
ASN169CG661[N], 4[C], 1[O],
ASN173ND2161[C],
ARG195CZ1263[P], 7[O], 1[F], 1[C],
ARG195NE464[O],
TYR201CD27769[P], 34[O], 2[F], 27[C], 4[N],
TYR201CE210564[N], 9[P], 39[C], 49[O], 2[F],
TYR201CG6064[N], 7[P], 19[C], 1[F], 29[O],
TYR201CZ11564[N], 10[P], 41[C], 54[O], 4[F],
TYR201CD17868[P], 30[C], 2[F], 34[O], 4[N],
TYR201CE19868[P], 4[F], 45[O], 35[C], 4[N],
Total = 108



Download csv file of statistical distribution of contacts