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 :C3_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 C3_S1
Complex: TPP_B_16(3C9U) / Model_32(3C9U/B) = [4.9] Download1186.6315.61MAEFSIIDQYFNRQSHPDVALGIGDDSALITPPPNQQLVICADTLVAGRHFPLETLSHAIGWKSVAVNLSDIAAMGAKPHSILLAISLPQVDHEWLEGFSQGIYDCCNQFGVALIGGDTTQGPHLTITVTAMGWIETGKAVLRSGAKVGDYVCVSGQIGDAAYGLQHLGHSLQQRLDYPTPRCKLGEELKGLASSMIDVSDGLAQDLGHILKASKVGARLILEKLPVDPVLQQLEEQQRWQYALAGGDDYELCFTITPQNYEKLLQKQLDVKITMIGQIVEQTKLTFEHLGSDYPLQIHGYQHFA
Complex: ACP_A_9(3C9S) / Model_27(3C9S/B) = [4.3] Download1814.821.45MAEFSIIDQYFNRQSHPDVALGIGDDSALITPPPNQQLVICADTLVAGRHFPLETLSHAIGWKSVAVNLSDIAAMGAKPHSILLAISLPQVDHEWLEGFSQGIYDCCNQFGVALIGGDTTQGPHLTITVTAMGWIETGKAVLRSGAKVGDYVCVSGQIGDAAYGLQHLGHSLQQRLDYPTPRCKLGEELKGLASSMIDVSDGLAQDLGHILKASKVGARLILEKLPVDPVLQQLEEQQRWQYALAGGDDYELCFTITPQNYEKLLQKQLDVKITMIGQIVEQTKLTFEHLGSDYPLQIHGYQHFA
Complex: ATP_A_11(3C9R) / Model_28(3C9R/B) = [4.2] Download1499.921.50MAEFSIIDQYFNRQSHPDVALGIGDDSALITPPPNQQLVICADTLVAGRHFPLETLSHAIGWKSVAVNLSDIAAMGAKPHSILLAISLPQVDHEWLEGFSQGIYDCCNQFGVALIGGDTTQGPHLTITVTAMGWIETGKAVLRSGAKVGDYVCVSGQIGDAAYGLQHLGHSLQQRLDYPTPRCKLGEELKGLASSMIDVSDGLAQDLGHILKASKVGARLILEKLPVDPVLQQLEEQQRWQYALAGGDDYELCFTITPQNYEKLLQKQLDVKITMIGQIVEQTKLTFEHLGSDYPLQIHGYQHFA
Complex: ANP_A_15(5CC8) / Model_2(5CC8/A) = [3.3] Download1023.78-2.50MAEFSIIDQYFNRQSHPDVALGIGDDSALITPPPNQQLVICADTLVAGRHFPLETLSHAIGWKSVAVNLSDIAAMGAKPHSILLAISLPQVDHEWLEGFSQGIYDCCNQFGVALIGGDTTQGPHLTITVTAMGWIETGKAVLRSGAKVGDYVCVSGQIGDAAYGLQHLGHSLQQRLDYPTPRCKLGEELKGLASSMIDVSDGLAQDLGHILKASKVGARLILEKLPVDPVLQQLEEQQRWQYALAGGDDYELCFTITPQNYEKLLQKQLDVKITMIGQIVEQTKLTFEHLGSDYPLQIHGYQHFA
Complex: ADP_A_7(5D9U) / Model_21(5D9U/B) = [3.1] Download929.08-7.27MAEFSIIDQYFNRQSHPDVALGIGDDSALITPPPNQQLVICADTLVAGRHFPLETLSHAIGWKSVAVNLSDIAAMGAKPHSILLAISLPQVDHEWLEGFSQGIYDCCNQFGVALIGGDTTQGPHLTITVTAMGWIETGKAVLRSGAKVGDYVCVSGQIGDAAYGLQHLGHSLQQRLDYPTPRCKLGEELKGLASSMIDVSDGLAQDLGHILKASKVGARLILEKLPVDPVLQQLEEQQRWQYALAGGDDYELCFTITPQNYEKLLQKQLDVKITMIGQIVEQTKLTFEHLGSDYPLQIHGYQHFA
Consensus
[pKd Mean = 3.96]		-1290
(s=325)		1
(s=7)		MAEFSIIDQYFNRQSHPDVALGIGDDSALITPPPNQQLVICADTLVAGRHFPLETLSHAIGWKSVAVNLSDIAAMGAKPHSILLAISLPQVDHEWLEGFSQGIYDCCNQFGVALIGGDTTQGPHLTITVTAMGWIETGKAVLRSGAKVGDYVCVSGQIGDAAYGLQHLGHSLQQRLDYPTPRCKLGEELKGLASSMIDVSDGLAQDLGHILKASKVGARLILEKLPVDPVLQQLEEQQRWQYALAGGDDYELCFTITPQNYEKLLQKQLDVKITMIGQIVEQTKLTFEHLGSDYPLQIHGYQHFA



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]
GLU3CB351[P], 2[O],
GLU3CD2855[P], 2[N], 4[C], 17[O],
GLU3CA252[O],
GLU3CG2254[N], 2[P], 4[C], 12[O],
GLU3OE219514[O], 1[C], 4[P],
GLU3C753[O], 2[C], 2[N],
GLU3O1455[C], 5[O], 4[N],
GLU3OE14954[N], 8[P], 11[C], 26[O],
PHE4CB453[O], 1[C],
PHE4CD12251[N], 2[P], 8[C], 11[O],
PHE4N252[O],
PHE4CE13455[P], 1[N], 18[O], 10[C],
PHE4CG952[P], 4[O], 3[C],
PHE4CZ2455[P], 3[C], 16[O],
PHE4O252[O],
PHE4CE21352[P], 10[O], 1[C],
PHE4CD2551[P], 1[C], 3[O],
PHE4CA752[C], 5[O],
ILE6O20510[C], 10[N],
ILE6CG21357[C], 6[N],
ILE6CB554[N], 1[C],
ILE6C1959[N], 2[O], 8[C],
ILE7CG24552[P], 10[N], 20[C], 13[O],
ILE7N2652[O], 14[C], 10[N],
ILE7CG146510[N], 2[P], 20[C], 14[O],
ILE7CD15154[P], 10[N], 20[C], 17[O],
ILE7CA34520[C], 4[O], 10[N],
ILE7O28516[C], 2[O], 10[N],
ILE7C28510[N], 2[O], 16[C],
ILE7CB44520[C], 12[O], 2[P], 10[N],
ASP8OD1151[O],
ASP8CA252[O],
ASP8N1256[C], 2[O], 4[N],
PHE11CG23510[N], 12[C], 1[O],
PHE11CD11658[N], 8[C],
PHE11N1456[N], 8[C],
PHE11CA1759[N], 8[C],
PHE11CB24510[N], 12[C], 2[O],
PHE11CZ1858[N], 10[C],
PHE11O1157[C], 4[N],
PHE11C1658[C], 8[N],
PHE11CD22452[O], 12[C], 10[N],
PHE11CE11658[C], 8[N],
PHE11CE221510[N], 11[C],
ASN12CA1054[N], 1[O], 5[C],
ASN12CG451[C], 1[O], 2[N],
ASN12CB1355[N], 6[C], 2[O],
ASN12N1856[N], 10[C], 2[O],
ASN12ND21653[N], 4[O], 9[C],
SER15CB654[N], 2[C],
SER15OG754[N], 3[C],
PRO17CG553[N], 2[C],
PRO17CB452[C], 2[N],
VAL19CA252[O],
VAL19C1458[C], 6[O],
VAL19CG2454[O],
VAL19O1456[O], 8[C],
VAL19CB252[O],
ILE23O2056[O], 10[C], 4[N],
ILE23CG23759[N], 20[C], 8[O],
ILE23CD13456[O], 18[C], 10[N],
ILE23CG134520[C], 6[O], 8[N],
ILE23CA2955[N], 7[O], 17[C],
ILE23CB3558[N], 7[O], 20[C],
ILE23N2256[O], 12[C], 4[N],
ILE23C2858[O], 16[C], 4[N],
GLY24O3052[N], 4[P], 10[C], 14[O],
GLY24N30516[C], 9[O], 1[P], 4[N],
GLY24C30514[O], 10[C], 2[N], 4[P],
GLY24CA3052[P], 4[N], 14[C], 10[O],
ASP25OD1652[O], 4[C],
ASP25C37520[O], 11[C], 2[N], 4[P],
ASP25CB1658[O], 8[C],
ASP25OD2452[O], 2[C],
ASP25O4354[P], 4[N], 15[C], 20[O],
ASP25CA2854[P], 10[C], 14[O],
ASP25N2852[N], 4[P], 12[O], 10[C],
ASP25CG654[C], 2[O],
ASP26CB33518[O], 9[C], 6[P],
ASP26OD22856[P], 5[C], 17[O],
ASP26CG3056[P], 7[C], 17[O],
ASP26OD122512[O], 6[C], 4[P],
ASP26C39511[C], 22[O], 6[P],
ASP26N37521[O], 11[C], 5[P],
ASP26CA40523[O], 11[C], 6[P],
ASP26O4251[N], 6[P], 11[C], 24[O],
SER27CA1952[P], 10[O], 7[C],
SER27C1355[O], 8[C],
SER27CB856[O], 2[C],
SER27OG651[P], 5[O],
SER27N28511[C], 13[O], 4[P],
SER27O1656[O], 10[C],
ALA28N854[C], 4[O],
ALA28C353[O],
ALA28CA854[O], 4[C],
ALA28CB1056[C], 4[O],
ILE40CB151[O],
ILE40O1658[C], 8[O],
ILE40C454[O],
ILE40CG2151[O],
CYS41C1258[O], 4[C],
CYS41CA20512[O], 8[C],
CYS41N454[O],
CYS41SG656[O],
CYS41O454[O],
CYS41CB3058[C], 18[O], 4[P],
ALA42CA18513[O], 4[C], 1[P],
ALA42CB1058[O], 2[C],
ALA42O89512[P], 10[N], 28[C], 39[O],
ALA42C4958[C], 27[O], 2[N], 12[P],
ALA42N2754[P], 8[C], 15[O],
ASP43C1953[P], 16[O],
ASP43N2357[P], 16[O],
ASP43CA42527[O], 1[C], 13[P], 1[N],
ASP43O757[O],
ASP43OD179513[P], 5[N], 16[C], 45[O],
ASP43CB4851[C], 33[O], 13[P], 1[N],
ASP43OD25551[N], 13[P], 39[O], 2[C],
ASP43CG6051[N], 13[P], 42[O], 4[C],
THR44CA1058[O], 2[P],
THR44O2054[C], 12[O], 1[S], 3[P],
THR44CG2151[O],
THR44OG11058[O], 2[P],
THR44N2153[P], 18[O],
THR44C1158[O], 1[S], 2[P],
THR44CB451[P], 3[O],
LEU45CA452[O], 1[S], 1[P],
LEU45C151[O],
LEU45CB151[O],
LEU45CD21051[N], 1[P], 1[S], 3[O], 4[C],
LEU45N453[O], 1[P],
LEU45CG151[O],
VAL46N251[O], 1[S],
VAL46CB151[O],
VAL46O953[N], 1[S], 5[C],
VAL46C352[C], 1[N],
VAL46CG2151[O],
ALA47C452[C], 2[N],
ALA47O252[C],
ALA47N151[C],
ALA47CA252[C],
GLY48O1154[N], 7[C],
GLY48CA752[N], 5[C],
GLY48N652[N], 4[C],
GLY48C1057[C], 3[N],
ARG49CD855[C], 2[N], 1[S],
ARG49CG951[S], 2[N], 6[C],
ARG49CA1451[S], 4[N], 9[C],
ARG49C1852[O], 11[C], 4[N], 1[S],
ARG49N1251[S], 4[N], 7[C],
ARG49CB1651[S], 4[N], 9[C], 2[O],
ARG49O2052[O], 12[C], 1[P], 4[N], 1[S],
HIS50CG2354[N], 2[P], 1[S], 4[O], 12[C],
HIS50C1651[O], 10[C], 4[N], 1[S],
HIS50CD23054[N], 3[P], 1[S], 11[O], 11[C],
HIS50NE22859[C], 12[O], 1[S], 3[P], 3[N],
HIS50N1852[O], 10[C], 1[P], 4[N], 1[S],
HIS50O1751[O], 11[C], 4[N], 1[S],
HIS50CA20512[C], 2[O], 1[S], 4[N], 1[P],
HIS50CE12158[C], 7[O], 1[S], 2[P], 3[N],
HIS50CB21512[C], 3[O], 1[S], 4[N], 1[P],
HIS50ND12154[O], 11[C], 1[P], 4[N], 1[S],
PHE51CD1251[C], 1[N],
PHE51N1251[S], 4[N], 7[C],
PHE51O853[N], 5[C],
PHE51CD2552[N], 3[C],
PHE51C855[C], 3[N],
PHE51CB753[N], 4[C],
PHE51CA1053[N], 7[C],
PHE51CG552[N], 3[C],
PRO52CD853[N], 5[C],
PRO52N653[N], 3[C],
PRO52CB452[C], 2[N],
PRO52CA452[N], 2[C],
PRO52CG552[N], 3[C],
PRO52O151[C],
PRO52C151[C],
LEU53N151[C],
THR55CG2151[C],
LYS63CE1151[O], 6[C], 3[N], 1[S],
LYS63NZ15510[C], 1[O], 1[S], 3[N],
LYS63CD151[N],
VAL67O31521[O], 1[C], 8[P], 1[N],
VAL67CA952[P], 7[O],
VAL67CG21654[P], 12[O],
VAL67CG11153[P], 7[O], 1[C],
VAL67C1651[C], 11[O], 4[P],
VAL67CB2155[P], 1[C], 15[O],
VAL67N151[O],
ASN68CA959[O],
ASN68O454[O],
ASN68N858[O],
ASN68CG757[O],
ASN68ND2353[O],
ASN68OD11351[C], 11[O], 1[P],
SER70C851[C], 7[O],
SER70CA151[O],
SER70O454[O],
SER70CB454[O],
SER70OG756[O], 1[P],
ASP71CG56538[O], 5[C], 1[N], 12[P],
ASP71C14510[O], 1[C], 3[P],
ASP71N1955[P], 13[O], 1[C],
ASP71OD16258[C], 41[O], 1[N], 12[P],
ASP71O952[P], 7[O],
ASP71CB3151[N], 8[P], 1[C], 21[O],
ASP71CA2551[C], 17[O], 1[N], 6[P],
ASP71OD258539[O], 6[C], 1[N], 12[P],
ILE72N151[O],
ALA74CB454[O],
MET75SD252[O],
MET75CG151[O],
MET75CE151[O],
LEU142CD2252[O],
ARG143CZ7151[N], 11[P], 18[C], 41[O],
ARG143CG454[O],
ARG143NE52510[P], 1[N], 13[C], 28[O],
ARG143CD3054[P], 13[C], 13[O],
ALA161CB151[C],
ALA161O453[C], 1[N],
ALA161C151[C],
ALA162CA252[C],
ALA162N151[C],
ALA162CB252[C],
LEU165O855[C], 3[N],
LEU165CD114510[C], 4[N],
LEU165CD216511[C], 1[S], 4[N],
LEU165CB1354[N], 9[C],
LEU165CA953[N], 6[C],
LEU165N452[C], 2[N],
LEU165C953[N], 6[C],
LEU165CG1359[C], 4[N],
LEU168CB251[C], 1[N],
LEU168CD1351[C], 2[N],
GLY169CA252[C],
GLY169N151[C],
LEU176CD11353[N], 10[C],
LEU176C151[N],
LEU176CD21157[C], 4[N],
LEU176CB251[C], 1[N],
LEU176O251[C], 1[N],
LEU176CA151[N],
LEU176CG853[N], 5[C],
ASP177OD1252[N],
ILE197CA651[C], 5[O],
ILE197C756[O], 1[C],
ILE197CG2453[O], 1[C],
ILE197CG11954[P], 1[N], 13[O], 1[C],
ILE197CD12252[C], 14[O], 1[N], 5[P],
ILE197CB1057[O], 1[C], 2[P],
ASP198CB2051[N], 6[P], 12[O], 1[C],
ASP198O3158[P], 1[N], 1[C], 21[O],
ASP198C24515[O], 1[C], 7[P], 1[N],
ASP198CG3451[C], 24[O], 8[P], 1[N],
ASP198N1656[P], 1[N], 1[C], 8[O],
ASP198OD13851[C], 26[O], 1[N], 10[P],
ASP198OD23351[C], 23[O], 8[P], 1[N],
ASP198CA1551[C], 9[O], 4[P], 1[N],
VAL199N1252[P], 1[N], 1[C], 8[O],
VAL199O1353[P], 2[C], 8[O],
VAL199CA1258[O], 1[C], 2[P], 1[N],
VAL199C18510[O], 3[C], 4[P], 1[N],
SER200CB56536[O], 6[C], 12[P], 1[N], 1[S],
SER200N3458[P], 1[N], 3[C], 22[O],
SER200C3756[C], 20[O], 1[S], 8[P], 2[N],
SER200CA39523[O], 6[C], 9[P], 1[N],
SER200OG5354[C], 36[O], 12[P], 1[N],
SER200O3452[N], 5[P], 1[S], 18[O], 8[C],
ASP201C1356[O], 5[C], 2[P],
ASP201CG55512[P], 2[N], 1[S], 34[O], 6[C],
ASP201O1256[O], 5[C], 1[N],
ASP201OD257536[O], 8[C], 11[P], 1[N], 1[S],
ASP201OD16257[C], 39[O], 1[S], 13[P], 2[N],
ASP201N3851[N], 8[P], 1[S], 22[O], 6[C],
ASP201CA3156[C], 17[O], 1[S], 2[N], 5[P],
ASP201CB3551[S], 1[N], 7[P], 6[C], 20[O],
GLY202N954[O], 5[C],
GLY202CA252[C],
GLN205OE1252[O],
GLN205NE2654[O], 1[N], 1[P],
GLN205CD151[O],
ASP206OD224513[O], 3[C], 7[P], 1[N],
ASP206CG2451[N], 7[P], 15[O], 1[C],
ASP206OD14051[C], 27[O], 1[N], 11[P],
ASP206CB951[C], 7[O], 1[N],
ASP206CA252[O],
HIS209CG19513[O], 3[C], 1[N], 2[P],
HIS209CB551[C], 4[O],
HIS209CE11952[C], 13[O], 3[P], 1[N],
HIS209ND11058[O], 2[C],
HIS209NE23555[C], 21[O], 1[N], 8[P],
HIS209CD233519[O], 6[C], 1[N], 7[P],
ALA245O151[C],
ALA245C151[C],
GLY246O252[C],
GLY246N151[C],
GLY246C353[C],
GLY246CA151[C],
GLY247C1151[S], 2[N], 7[C], 1[O],
GLY247O852[N], 6[C],
GLY247N751[N], 6[C],
GLY247CA1057[C], 1[O], 1[S], 1[N],
ASP248CA1557[C], 4[O], 1[S], 2[N], 1[P],
ASP248OD22251[S], 1[P], 4[N], 11[C], 5[O],
ASP248C651[O], 5[C],
ASP248CB1751[P], 3[N], 1[S], 3[O], 9[C],
ASP248OD13253[N], 4[P], 1[S], 14[O], 10[C],
ASP248CG2251[S], 2[P], 3[N], 10[C], 6[O],
ASP248O555[C],
ASP248N1851[S], 2[N], 1[P], 7[C], 7[O],
ASP249N353[C],
TYR250CD11251[P], 1[N], 8[O], 2[C],
TYR250CE13251[N], 7[P], 1[S], 18[O], 5[C],
TYR250CE22954[C], 18[O], 7[P],
TYR250CZ3151[S], 1[N], 5[P], 6[C], 18[O],
TYR250N151[O],
TYR250CB151[O],
TYR250CD21753[P], 3[C], 11[O],
TYR250CA151[O],
TYR250CG1052[P], 7[O], 1[C],
GLY300C454[C],
GLY300O151[C],
GLY300CA151[C],
TYR301CE22256[O], 10[C], 2[P], 3[N], 1[S],
TYR301CG2151[S], 3[N], 2[P], 10[C], 5[O],
TYR301CB1859[C], 5[O], 1[S], 2[P], 1[N],
TYR301C1353[O], 7[C], 1[P], 1[N], 1[S],
TYR301CZ22511[C], 5[O], 1[S], 1[P], 4[N],
TYR301CA1353[O], 7[C], 1[N], 1[P], 1[S],
TYR301CD120511[C], 3[O], 1[S], 4[N], 1[P],
TYR301O1651[S], 1[N], 2[P], 5[C], 7[O],
TYR301N1153[O], 6[C], 1[N], 1[S],
TYR301CE12053[O], 11[C], 1[P], 4[N], 1[S],
TYR301CD221510[C], 6[O], 1[S], 2[P], 2[N],
GLN302CA451[S], 2[C], 1[O],
GLN302C751[P], 1[S], 1[O], 4[C],
GLN302N1152[O], 6[C], 1[P], 1[N], 1[S],
GLN302O651[N], 1[S], 1[O], 3[C],
HIS303CA551[S], 1[P], 1[C], 2[O],
HIS303ND11655[C], 7[O], 1[S], 1[N], 2[P],
HIS303NE21852[P], 1[N], 1[S], 9[O], 5[C],
HIS303CG1452[P], 1[S], 7[O], 4[C],
HIS303CD21858[O], 5[C], 1[N], 3[P], 1[S],
HIS303CE11652[P], 1[N], 1[S], 7[O], 5[C],
HIS303N653[O], 1[C], 1[P], 1[S],
HIS303CB551[S], 1[P], 3[O],
Total = 346



Download csv file of statistical distribution of contacts