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 :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: 35R_A_2(4QMM) / Model_18(4QMM/A) = [5.4] Download1487.0312.52MMKPSALDRIHVREDDPKELFEIVESVGIGNFGVVLKARNRATDDIVAIKQVPLSDTDKEDLDTIVKEVEILQECDHPNIVRFYGTYHSMGVLWIVMEYCEGGSVDTAYDLLRRPLSEPLIAYVCRQTLLGLRYLHERHVIHRDIKGSNLLLTKNGQVKLADFGVSTELKHTLSRRNSFIGTALWMAPEALTEKDYDSRADMWSLGITTIELAEGQPPYLGMHIARAVFFIPLNDPPTLQAKERWSPQMNMFIRRLLTKDKELRPSAATMLMDPFVDPSAVASQEEMAAVVEQLLTRRRSMDERRDGNNKGSNTSAMTIVTRTSSVVGAIEGAGEEEGEGVAAIPTDEAAAQWIDEHVAPQRRASPAAGRVVARGGGGAVAAGAAAGDRGAPLGGRLMLLPLLHLEDMSFDALNGGGRTLFCGSTAGVSGCAGTVGGATLSSGGAANGAAGGGPRVGGPGAAQAALDGAYTGDGNGSTTMMASVNRYCHPSHLLPTSGGGGVTPMVSAFPPVYGPPSHEARMAAAAAHGDALAESLHLLGYSAEGVSPLYLRCFETTTLNTVREVFLYNQYLPYTRAVSEAEAKHAQRMKLLCGTVLKNVYAATCESTRNA
Complex: ANP_A_4(4QML) / Model_17(4QML/A) = [5.4] Download1391.5518.67MMKPSALDRIHVREDDPKELFEIVESVGIGNFGVVLKARNRATDDIVAIKQVPLSDTDKEDLDTIVKEVEILQECDHPNIVRFYGTYHSMGVLWIVMEYCEGGSVDTAYDLLRRPLSEPLIAYVCRQTLLGLRYLHERHVIHRDIKGSNLLLTKNGQVKLADFGVSTELKHTLSRRNSFIGTALWMAPEALTEKDYDSRADMWSLGITTIELAEGQPPYLGMHIARAVFFIPLNDPPTLQAKERWSPQMNMFIRRLLTKDKELRPSAATMLMDPFVDPSAVASQEEMAAVVEQLLTRRRSMDERRDGNNKGSNTSAMTIVTRTSSVVGAIEGAGEEEGEGVAAIPTDEAAAQWIDEHVAPQRRASPAAGRVVARGGGGAVAAGAAAGDRGAPLGGRLMLLPLLHLEDMSFDALNGGGRTLFCGSTAGVSGCAGTVGGATLSSGGAANGAAGGGPRVGGPGAAQAALDGAYTGDGNGSTTMMASVNRYCHPSHLLPTSGGGGVTPMVSAFPPVYGPPSHEARMAAAAAHGDALAESLHLLGYSAEGVSPLYLRCFETTTLNTVREVFLYNQYLPYTRAVSEAEAKHAQRMKLLCGTVLKNVYAATCESTRNA
Consensus
[pKd Mean = 5.40]		-1439
(s=47)		15
(s=3)		MMKPSALDRIHVREDDPKELFEIVESVGIGNFGVVLKARNRATDDIVAIKQVPLSDTDKEDLDTIVKEVEILQECDHPNIVRFYGTYHSMGVLWIVMEYCEGGSVDTAYDLLRRPLSEPLIAYVCRQTLLGLRYLHERHVIHRDIKGSNLLLTKNGQVKLADFGVSTELKHTLSRRNSFIGTALWMAPEALTEKDYDSRADMWSLGITTIELAEGQPPYLGMHIARAVFFIPLNDPPTLQAKERWSPQMNMFIRRLLTKDKELRPSAATMLMDPFVDPSAVASQEEMAAVVEQLLTRRRSMDERRDGNNKGSNTSAMTIVTRTSSVVGAIEGAGEEEGEGVAAIPTDEAAAQWIDEHVAPQRRASPAAGRVVARGGGGAVAAGAAAGDRGAPLGGRLMLLPLLHLEDMSFDALNGGGRTLFCGSTAGVSGCAGTVGGATLSSGGAANGAAGGGPRVGGPGAAQAALDGAYTGDGNGSTTMMASVNRYCHPSHLLPTSGGGGVTPMVSAFPPVYGPPSHEARMAAAAAHGDALAESLHLLGYSAEGVSPLYLRCFETTTLNTVREVFLYNQYLPYTRAVSEAEAKHAQRMKLLCGTVLKNVYAATCESTRNA



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]
GLU25OE1621[O], 1[N], 4[C],
GLU25C222[C],
GLU25CA121[C],
GLU25O222[C],
GLU25CD321[O], 2[C],
GLU25CG521[O], 3[C], 1[N],
GLU25CB321[O], 2[C],
SER26C1422[O], 2[N], 10[C],
SER26CA321[O], 2[C],
SER26OG421[O], 3[C],
SER26CB321[O], 2[C],
SER26O1221[O], 1[N], 10[C],
SER26N321[O], 2[C],
VAL27CB4424[O], 11[N], 29[C],
VAL27CG24626[O], 12[N], 28[C],
VAL27CA3723[O], 8[N], 26[C],
VAL27N2922[O], 7[N], 20[C],
VAL27C4125[O], 9[N], 27[C],
VAL27O4225[O], 9[N], 28[C],
VAL27CG13022[O], 8[N], 20[C],
GLY28N4327[O], 8[N], 27[C], 1[P],
GLY28CA43210[O], 7[N], 25[C], 1[P],
GLY28C3129[O], 5[N], 15[C], 2[P],
GLY28O2527[O], 4[N], 13[C], 1[P],
ILE29CG2823[O], 5[C],
ILE29CD1121[C],
ILE29CA25210[O], 9[C], 3[N], 3[P],
ILE29N2829[O], 12[C], 5[N], 2[P],
ILE29CB1325[O], 1[N], 6[C], 1[P],
ILE29CG1923[O], 6[C],
ILE29O27212[O], 9[C], 3[N], 3[P],
ILE29C27212[O], 9[C], 3[N], 3[P],
GLY30N29212[O], 10[C], 4[N], 3[P],
GLY30C23211[O], 7[C], 2[N], 3[P],
GLY30O1829[O], 4[C], 2[N], 3[P],
GLY30CA27212[O], 9[C], 3[N], 3[P],
ASN31CB1228[O], 1[N], 3[P],
ASN31CA1429[O], 1[C], 1[N], 3[P],
ASN31C1026[O], 1[N], 3[P],
ASN31OD11127[O], 1[N], 3[P],
ASN31N20210[O], 5[C], 2[N], 3[P],
ASN31CG1127[O], 1[N], 3[P],
ASN31O524[O], 1[P],
ASN31ND21127[O], 1[N], 3[P],
PHE32C725[O], 1[C], 1[P],
PHE32CD2826[O], 2[P],
PHE32O1527[O], 3[C], 2[N], 3[P],
PHE32CE1524[O], 1[P],
PHE32CA523[O], 2[P],
PHE32N1328[O], 1[C], 1[N], 3[P],
PHE32CZ725[O], 2[P],
PHE32CG524[O], 1[P],
PHE32CE2926[O], 3[P],
PHE32CD1524[O], 1[P],
PHE32CB222[O],
GLY33N322[O], 1[P],
GLY33CA221[O], 1[P],
GLY33O1023[O], 1[N], 5[C], 1[P],
GLY33C623[O], 2[C], 1[P],
VAL34CG2321[O], 2[C],
VAL34N422[O], 1[C], 1[P],
VAL34C1425[O], 1[N], 7[C], 1[P],
VAL34CA923[O], 1[N], 4[C], 1[P],
VAL34CB221[O], 1[C],
VAL34O1124[O], 1[N], 5[C], 1[P],
VAL35O2824[O], 5[N], 19[C],
VAL35CB4229[O], 11[N], 21[C], 1[P],
VAL35CG241210[O], 10[N], 19[C], 2[P],
VAL35C2924[O], 6[N], 19[C],
VAL35CG14128[O], 11[N], 21[C], 1[P],
VAL35N2426[O], 4[N], 13[C], 1[P],
VAL35CA3025[O], 6[N], 18[C], 1[P],
LEU36C1921[O], 7[N], 11[C],
LEU36O2422[O], 12[C], 10[N],
LEU36N2522[O], 7[N], 16[C],
LEU36CA821[O], 4[C], 3[N],
LYS37CB1127[C], 4[N],
LYS37CA1126[C], 5[N],
LYS37N1429[C], 5[N],
LYS37CD423[C], 1[N],
LYS37CG421[N], 3[C],
ILE46CG2222[N],
VAL47CB121[N],
VAL47N222[N],
VAL47CA624[N], 2[C],
VAL47O1226[N], 6[C],
VAL47C1225[N], 7[C],
ALA48CB2922[O], 11[N], 16[C],
ALA48CA2421[O], 12[C], 11[N],
ALA48O1621[O], 6[N], 9[C],
ALA48N1921[O], 9[C], 9[N],
ALA48C2021[O], 10[C], 9[N],
ILE49CA821[O], 4[C], 3[N],
ILE49N1921[O], 10[C], 8[N],
ILE49C1121[O], 4[N], 6[C],
ILE49O1222[O], 6[C], 4[N],
LYS50CA1325[O], 3[N], 4[C], 1[P],
LYS50N1222[O], 4[N], 6[C],
LYS50NZ2929[O], 12[C], 6[N], 2[P],
LYS50C121[O],
LYS50CB1925[O], 5[N], 8[C], 1[P],
LYS50CE2628[O], 5[N], 11[C], 2[P],
LYS50CD2127[O], 4[N], 8[C], 2[P],
LYS50CG1526[O], 3[N], 5[C], 1[P],
GLN51N121[O],
GLN51O121[O],
VAL52CG2121[O],
GLU68OE1624[O], 2[P],
GLU68CD524[O], 1[P],
GLU68OE21126[O], 2[N], 2[C], 1[P],
GLU68CG121[O],
VAL81CA821[O], 4[N], 3[C],
VAL81N321[C], 2[N],
VAL81CG22021[O], 10[C], 9[N],
VAL81CB1521[O], 6[N], 8[C],
VAL81O121[N],
VAL81CG11821[O], 9[C], 8[N],
VAL81C422[N], 2[C],
ARG82N321[C], 2[N],
ARG82C121[N],
ARG82CA121[N],
ARG82O422[N], 2[C],
ILE95O121[N],
VAL96O121[N],
VAL96C121[N],
MET97N1021[O], 4[C], 5[N],
MET97CB1921[O], 9[C], 9[N],
MET97CA1121[O], 5[C], 5[N],
MET97C1221[O], 6[C], 5[N],
MET97O1221[O], 6[C], 5[N],
MET97SD2024[O], 6[N], 9[C], 1[P],
MET97CE2223[O], 9[N], 10[C],
MET97CG1621[O], 7[N], 8[C],
GLU98CD624[N], 2[C],
GLU98CG824[N], 4[C],
GLU98N1221[O], 6[C], 5[N],
GLU98CB1024[N], 6[C],
GLU98OE2523[N], 2[C],
GLU98OE1222[N],
GLU98C1821[O], 9[C], 8[N],
GLU98O2221[O], 11[C], 10[N],
GLU98CA1126[C], 5[N],
TYR99C20211[C], 9[N],
TYR99CA21211[C], 10[N],
TYR99CE124215[C], 9[N],
TYR99CB1928[N], 11[C],
TYR99CD21727[N], 10[C],
TYR99O1626[N], 10[C],
TYR99CG2028[N], 12[C],
TYR99CE21726[N], 11[C],
TYR99CZ2227[N], 15[C],
TYR99CD125215[C], 10[N],
TYR99N1628[C], 8[N],
CYS100O3122[O], 10[N], 19[C],
CYS100SG2421[O], 13[C], 10[N],
CYS100CB2822[O], 10[N], 16[C],
CYS100N2721[O], 10[N], 16[C],
CYS100CA24214[C], 10[N],
CYS100C26210[N], 16[C],
GLU101C15210[C], 5[N],
GLU101OE2221[C], 1[N],
GLU101N2127[N], 14[C],
GLU101CD322[C], 1[N],
GLU101CA1826[N], 12[C],
GLU101O1625[N], 11[C],
GLU101CG1024[N], 6[C],
GLU101CB1026[C], 4[N],
GLY102C1524[N], 11[C],
GLY102N15210[C], 5[N],
GLY102CA1122[N], 9[C],
GLY102O1223[N], 9[C],
GLY103CA2421[O], 7[N], 16[C],
GLY103C2421[O], 6[N], 17[C],
GLY103O1721[O], 5[N], 11[C],
GLY103N2321[O], 14[C], 8[N],
SER104CB2423[O], 6[N], 15[C],
SER104C821[O], 7[C],
SER104O721[O], 6[C],
SER104N2922[O], 7[N], 20[C],
SER104CA1922[O], 4[N], 13[C],
SER104OG1722[O], 2[N], 13[C],
ASP110OD11923[O], 2[N], 14[C],
ASP110OD22924[O], 5[N], 20[C],
ASP110CB1423[O], 1[N], 10[C],
ASP110O222[C],
ASP110CG1923[O], 2[N], 14[C],
ASP110N323[C],
ASP110CA621[N], 5[C],
ASP110C222[C],
LEU111CD2121[C],
ARG113CZ721[O], 1[N], 5[C],
ARG113NE521[O], 1[N], 3[C],
ARG113CD222[C],
ASP144CB121[O],
ASP144OD2825[O], 1[N], 2[P],
ASP144CG222[O],
ASP144OD1121[O],
LYS146CE825[O], 1[N], 2[P],
LYS146CG121[O],
LYS146NZ825[O], 1[N], 2[P],
LYS146CD121[O],
GLY147O121[O],
SER148O2929[O], 13[C], 6[N], 1[P],
SER148CA923[O], 4[C], 1[N], 1[P],
SER148N121[O],
SER148OG1025[O], 2[C], 1[N], 2[P],
SER148C1324[O], 6[C], 2[N], 1[P],
SER148CB1225[O], 4[C], 1[N], 2[P],
ASN149ND2825[O], 1[N], 2[P],
ASN149O121[O],
ASN149CB724[O], 1[C], 1[N], 1[P],
ASN149C322[O], 1[C],
ASN149OD124211[O], 7[C], 3[N], 3[P],
ASN149CG1326[O], 3[C], 2[N], 2[P],
ASN149N823[O], 1[N], 3[C], 1[P],
ASN149CA1024[O], 1[N], 4[C], 1[P],
LEU150N121[O],
LEU150O121[O],
LEU150C121[O],
LEU151CA2421[O], 10[N], 13[C],
LEU151C1226[N], 6[C],
LEU151CG3926[O], 11[N], 22[C],
LEU151CD14327[O], 11[N], 24[C], 1[P],
LEU151N521[O], 3[C], 1[N],
LEU151CB3122[O], 11[N], 18[C],
LEU151O121[N],
LEU151CD24126[O], 11[N], 24[C],
LEU152C825[C], 3[N],
LEU152O1526[N], 9[C],
LEU152CA121[N],
LEU152N1226[C], 6[N],
THR153CA121[N],
THR153N121[N],
LEU160O321[O], 1[C], 1[N],
LEU160C121[O],
ALA161O624[O], 1[N], 1[C],
ALA161CB3126[O], 10[N], 15[C],
ALA161N421[O], 2[C], 1[N],
ALA161CA1523[O], 5[N], 7[C],
ALA161C1324[O], 3[N], 6[C],
ASP162CB22210[O], 5[C], 4[N], 3[P],
ASP162O222[O],
ASP162OD118210[O], 3[C], 2[N], 3[P],
ASP162N2126[O], 5[N], 8[C], 2[P],
ASP162CA1728[O], 3[N], 4[C], 2[P],
ASP162CG21210[O], 5[C], 3[N], 3[P],
ASP162OD224211[O], 7[C], 3[N], 3[P],
ASP162C624[O], 1[N], 1[P],
PHE163N323[O],
GLY164N222[O],
THR182CB121[O],
THR182OG1221[O], 1[P],
THR182CG2121[O],
Total = 253



Download csv file of statistical distribution of contacts