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 :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: ANP_A_3(2E8A) / Model_14(2E8A/A) = [10.3] Download816.662.31MQAPRELAVGIDLGTTYSCVGVFQQGRVEILANDQGNRTTPSYVAFTDTERLVGDAAKSQAALNPHNTVFDAKRLIGRKFADTTVQSDMKHWPFRVVSEGGKPKVRVCYRGEDKTFYPEEISSMVLSKMKETAEAYLGQPVKHAVITVPAYFNDSQRQATKDAGAIAGLNVLRIINEPTAAAIAYGLDRRGAGERNVLIFDLGGGTFDVSVLSIDAGVFEVKATAGDTHLGGEDFDNRLVNHFMEEFRRKHGKDLSGNKRALRRLRTACERAKRTLSSSTQATLEIDSLFEGVDFYTSITRARFEELCSDLFRSTLEPVEKALRDAKLDKAQIHDVVLVGGSTRIPKVQKLLQDFFNGKELNKSINPDEAVAYGAAVQAAVLMGDKCEKVQDLLLLDVAPLSLGLETAGGVMTTLIQRNATIPTKQTQTFTTYSDNQPGVFIQVYEGERAMTKDNNLLGRFELSGIPPAPRGVPQIEVTFDIDANGILSVTATDRSTGKANKITITNDKGRLSKEEVERMVHEAEQYKAEDEAQRDRVAAKNSLEAHVFHVKGSLQEESLRDKIPEEDRRKMQDKCREVLAWLEHNQLAEKEEYEHQKRELEQICRPIFSRLYGGPGVPGGSSCGTQARQGDPSTGPIIEEVD
Complex: ATP_B_22(6ASY) / Model_24(6ASY/B) = [9.6] Download829.14-1.00MQAPRELAVGIDLGTTYSCVGVFQQGRVEILANDQGNRTTPSYVAFTDTERLVGDAAKSQAALNPHNTVFDAKRLIGRKFADTTVQSDMKHWPFRVVSEGGKPKVRVCYRGEDKTFYPEEISSMVLSKMKETAEAYLGQPVKHAVITVPAYFNDSQRQATKDAGAIAGLNVLRIINEPTAAAIAYGLDRRGAGERNVLIFDLGGGTFDVSVLSIDAGVFEVKATAGDTHLGGEDFDNRLVNHFMEEFRRKHGKDLSGNKRALRRLRTACERAKRTLSSSTQATLEIDSLFEGVDFYTSITRARFEELCSDLFRSTLEPVEKALRDAKLDKAQIHDVVLVGGSTRIPKVQKLLQDFFNGKELNKSINPDEAVAYGAAVQAAVLMGDKCEKVQDLLLLDVAPLSLGLETAGGVMTTLIQRNATIPTKQTQTFTTYSDNQPGVFIQVYEGERAMTKDNNLLGRFELSGIPPAPRGVPQIEVTFDIDANGILSVTATDRSTGKANKITITNDKGRLSKEEVERMVHEAEQYKAEDEAQRDRVAAKNSLEAHVFHVKGSLQEESLRDKIPEEDRRKMQDKCREVLAWLEHNQLAEKEEYEHQKRELEQICRPIFSRLYGGPGVPGGSSCGTQARQGDPSTGPIIEEVD
Complex: ADP_A_7(1QQM) / Model_36(1QQM/A) = [7.6] Download832.77-1.53MQAPRELAVGIDLGTTYSCVGVFQQGRVEILANDQGNRTTPSYVAFTDTERLVGDAAKSQAALNPHNTVFDAKRLIGRKFADTTVQSDMKHWPFRVVSEGGKPKVRVCYRGEDKTFYPEEISSMVLSKMKETAEAYLGQPVKHAVITVPAYFNDSQRQATKDAGAIAGLNVLRIINEPTAAAIAYGLDRRGAGERNVLIFDLGGGTFDVSVLSIDAGVFEVKATAGDTHLGGEDFDNRLVNHFMEEFRRKHGKDLSGNKRALRRLRTACERAKRTLSSSTQATLEIDSLFEGVDFYTSITRARFEELCSDLFRSTLEPVEKALRDAKLDKAQIHDVVLVGGSTRIPKVQKLLQDFFNGKELNKSINPDEAVAYGAAVQAAVLMGDKCEKVQDLLLLDVAPLSLGLETAGGVMTTLIQRNATIPTKQTQTFTTYSDNQPGVFIQVYEGERAMTKDNNLLGRFELSGIPPAPRGVPQIEVTFDIDANGILSVTATDRSTGKANKITITNDKGRLSKEEVERMVHEAEQYKAEDEAQRDRVAAKNSLEAHVFHVKGSLQEESLRDKIPEEDRRKMQDKCREVLAWLEHNQLAEKEEYEHQKRELEQICRPIFSRLYGGPGVPGGSSCGTQARQGDPSTGPIIEEVD
Consensus
[pKd Mean = 9.17]		-826
(s=6)		0
(s=1)		MQAPRELAVGIDLGTTYSCVGVFQQGRVEILANDQGNRTTPSYVAFTDTERLVGDAAKSQAALNPHNTVFDAKRLIGRKFADTTVQSDMKHWPFRVVSEGGKPKVRVCYRGEDKTFYPEEISSMVLSKMKETAEAYLGQPVKHAVITVPAYFNDSQRQATKDAGAIAGLNVLRIINEPTAAAIAYGLDRRGAGERNVLIFDLGGGTFDVSVLSIDAGVFEVKATAGDTHLGGEDFDNRLVNHFMEEFRRKHGKDLSGNKRALRRLRTACERAKRTLSSSTQATLEIDSLFEGVDFYTSITRARFEELCSDLFRSTLEPVEKALRDAKLDKAQIHDVVLVGGSTRIPKVQKLLQDFFNGKELNKSINPDEAVAYGAAVQAAVLMGDKCEKVQDLLLLDVAPLSLGLETAGGVMTTLIQRNATIPTKQTQTFTTYSDNQPGVFIQVYEGERAMTKDNNLLGRFELSGIPPAPRGVPQIEVTFDIDANGILSVTATDRSTGKANKITITNDKGRLSKEEVERMVHEAEQYKAEDEAQRDRVAAKNSLEAHVFHVKGSLQEESLRDKIPEEDRRKMQDKCREVLAWLEHNQLAEKEEYEHQKRELEQICRPIFSRLYGGPGVPGGSSCGTQARQGDPSTGPIIEEVD



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]
ASP12CG2831[N], 19[O], 8[P],
ASP12OD23238[P], 23[O], 1[N],
ASP12OD13131[N], 8[P], 22[O],
LEU13CG131[O],
THR15OG12631[N], 1[C], 6[P], 18[O],
THR15CG227318[O], 5[P], 3[C], 1[N],
THR16CG253313[C], 1[N], 31[O], 8[P],
THR16OG16338[P], 35[O], 4[N], 16[C],
TYR17CG59318[C], 4[N], 30[O], 7[P],
TYR17CE259321[C], 6[N], 26[O], 6[P],
TYR17CE147321[O], 5[P], 3[N], 18[C],
TYR17CZ5236[N], 19[C], 22[O], 5[P],
TYR17CD25936[N], 18[C], 6[P], 29[O],
TYR17CD153326[O], 7[P], 17[C], 3[N],
SER18OG1233[P], 9[O],
CYS19SG232[O],
THR39CG22135[P], 11[O], 1[N], 4[C],
THR39OG12834[P], 11[O], 9[C], 4[N],
SER42OG1931[N], 4[P], 14[O],
LYS58CE231[O], 1[C],
LYS58NZ15310[C], 5[O],
ASP71CG131[O],
ASP71OD1631[P], 5[O],
LYS73NZ2131[N], 15[O], 5[P],
LYS73CE19313[O], 5[P], 1[N],
LYS73CD1931[N], 5[P], 13[O],
LYS73CG1233[P], 9[O],
ARG74NE232[O],
ARG74CD232[O],
ARG74CZ431[P], 3[O],
ARG74CG232[O],
THR147OG1431[P], 3[O],
PRO149CG736[O], 1[P],
PRO149CD631[P], 5[O],
PHE152CZ131[O],
PHE152CE2131[O],
PHE152CE1131[O],
GLU177CG932[P], 7[O],
GLU177OE21831[N], 13[O], 4[P],
GLU177OE12131[N], 5[P], 15[O],
GLU177CD1831[N], 13[O], 4[P],
ASP201CG2437[P], 16[O], 1[N],
ASP201OD13431[N], 1[C], 24[O], 8[P],
ASP201OD22531[N], 7[P], 17[O],
LEU202CD1232[O],
LEU202CG1133[C], 8[O],
THR206OG124318[O], 5[P], 1[N],
THR206CG21731[N], 11[O], 5[P],
ASP208CG531[P], 4[O],
ASP208OD2835[O], 2[P], 1[N],
ASP208OD1131[O],
GLU233OE222310[C], 1[P], 11[O],
GLU233CG26312[O], 14[C],
GLU233OE11436[C], 8[O],
GLU233CD2138[O], 1[P], 12[C],
PHE235CG1033[C], 3[N], 4[O],
PHE235CE22537[O], 15[C], 3[N],
PHE235CD23339[O], 18[C], 6[N],
PHE235CZ232[O],
ASP236OD13137[O], 18[C], 6[N],
ASP236CG2136[O], 11[C], 4[N],
ASP236OD22438[O], 5[N], 11[C],
GLU270OE146310[N], 25[C], 11[O],
GLU270CG4239[N], 25[C], 8[O],
GLU270OE248311[O], 26[C], 11[N],
GLU270CD4839[O], 11[N], 28[C],
LYS273CG48324[C], 15[N], 9[O],
LYS273CE5439[O], 30[C], 15[N],
LYS273CD51327[C], 15[N], 9[O],
LYS273NZ56314[N], 30[C], 12[O],
ARG274CZ61330[C], 15[N], 15[O], 1[P],
ARG274NE58313[O], 30[C], 15[N],
ARG274CD5239[O], 15[N], 28[C],
ARG274CG5139[O], 27[C], 15[N],
SER277OG33318[C], 15[N],
SER278OG835[N], 3[C],
PHE304CE2936[N], 3[C],
PHE304CZ1036[N], 4[C],
PHE304CD2433[C], 1[N],
PHE304CE1733[C], 4[N],
PHE304CD1131[C],
VAL339CG2232[O],
VAL339CG1834[O], 3[P], 1[N],
SER342OG76328[O], 5[P], 13[N], 30[C],
THR343CG2131[O],
THR343OG1635[O], 1[C],
ARG344CD4538[O], 22[C], 15[N],
ARG344CG3633[O], 18[C], 15[N],
ARG344CZ3831[P], 3[O], 15[N], 19[C],
ARG344NE3633[O], 18[C], 15[N],
ILE345CG21336[N], 7[C],
ILE345CD13938[O], 13[N], 18[C],
ILE345CG138315[N], 19[C], 4[O],
PRO346CD1337[N], 6[C],
PRO346CG433[N], 1[C],
VAL348CG2131[C],
ASN366OD1231[O], 1[N],
ASN366ND2131[N],
PRO367CG933[O], 1[P], 2[C], 3[N],
PRO367CD531[O], 2[N], 2[C],
ASP368OD25433[P], 17[O], 23[C], 11[N],
ASP368CG57316[O], 5[P], 26[C], 10[N],
ASP368OD159325[C], 11[N], 4[P], 19[O],
GLU369CG333[O],
VAL371CG21037[O], 3[P],
VAL371CG1434[O],
Total = 106



Download csv file of statistical distribution of contacts