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 :C2_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 C2_S1
Complex: ACP_A_2(3HXX) / Model_10(3HXX/A) = [10.1] Download887.61-8.62MKQLSSAQVRQMWLDFWATKGHSVEPSVSLVPVNDPTLLWINSGVATLKKYFDGTIIPENPRITNAQKAIRTNDIENVGKTARHHTMFEMLGNFSIGDYFRDEAITWAYELLTSPEWFDFPAEKLYMTYYPDDKDSYNRWIEVGVDPSHLIPIEDNFWEIGAGPSGPDTEIFFDRGEAFDPENIGLRLLAEDIENDRYIEIWNIVLSQFNADPAVPRSEYKELPHKNIDTGAGLERLVAVIQGAKTNFETDLFMPIIREVEKLSGKVYDQDGDNMSFKVIADHIRSLSFAIGDGALPGNEGRGYVLRRLLRRASMHGQKLGINEPFLYKLVPTVGKIMESYYPEVLEKRDFIEKIVKSEEESFARTLHSGQHFAQGIVADLKEKGQSVIAGQDVFKLYDTYGFPVELTEEIAEEAGMTVDREGFEAAMKEQQERARASAVKGGSMGMQNETLQNITVESVFNYNTSQLSSKLVAIVADNAEVGAVSEGTASLIFAETSFYAEMGGQVADYGQILDESGKIVATVTNVQKAPNGQALHTVEVLAPLALNQEYTLAIDSNRRHRVMKNHTATHLLHAALHNILGNHATQAGSLNEVEFLRFDFTHFQAVTAEELRAIEQQVNEKIWEALEVKTVETDIDTAKEMGAMALFGEKYGKEVRVVTIGDYSIELCGGTHVDNTSEIGLFKIVKEEGIGSGTRRILAVTGKEAFEAYREQEDALKAIAATLKAPQVKEVPHKVEGLQEQLRQLQKENAELKEKAAAAAAGDIFKDVKEVNGHRYIASQVSVSDAGALRTFADNWKQKDYSDLLVLVAAIGDKVNVLVASKTKDLHAGNLVKELAPIIDGRGGGKPDMAMAGGSNQPKIQELLDAVAGKL
Complex: 5AL_A_2(3HXY) / Model_11(3HXY/A) = [8.9] Download639.28-2.85MKQLSSAQVRQMWLDFWATKGHSVEPSVSLVPVNDPTLLWINSGVATLKKYFDGTIIPENPRITNAQKAIRTNDIENVGKTARHHTMFEMLGNFSIGDYFRDEAITWAYELLTSPEWFDFPAEKLYMTYYPDDKDSYNRWIEVGVDPSHLIPIEDNFWEIGAGPSGPDTEIFFDRGEAFDPENIGLRLLAEDIENDRYIEIWNIVLSQFNADPAVPRSEYKELPHKNIDTGAGLERLVAVIQGAKTNFETDLFMPIIREVEKLSGKVYDQDGDNMSFKVIADHIRSLSFAIGDGALPGNEGRGYVLRRLLRRASMHGQKLGINEPFLYKLVPTVGKIMESYYPEVLEKRDFIEKIVKSEEESFARTLHSGQHFAQGIVADLKEKGQSVIAGQDVFKLYDTYGFPVELTEEIAEEAGMTVDREGFEAAMKEQQERARASAVKGGSMGMQNETLQNITVESVFNYNTSQLSSKLVAIVADNAEVGAVSEGTASLIFAETSFYAEMGGQVADYGQILDESGKIVATVTNVQKAPNGQALHTVEVLAPLALNQEYTLAIDSNRRHRVMKNHTATHLLHAALHNILGNHATQAGSLNEVEFLRFDFTHFQAVTAEELRAIEQQVNEKIWEALEVKTVETDIDTAKEMGAMALFGEKYGKEVRVVTIGDYSIELCGGTHVDNTSEIGLFKIVKEEGIGSGTRRILAVTGKEAFEAYREQEDALKAIAATLKAPQVKEVPHKVEGLQEQLRQLQKENAELKEKAAAAAAGDIFKDVKEVNGHRYIASQVSVSDAGALRTFADNWKQKDYSDLLVLVAAIGDKVNVLVASKTKDLHAGNLVKELAPIIDGRGGGKPDMAMAGGSNQPKIQELLDAVAGKL
Complex: A5A_A_2(3HXU) / Model_7(3HXU/A) = [8.8] Download605.220.72MKQLSSAQVRQMWLDFWATKGHSVEPSVSLVPVNDPTLLWINSGVATLKKYFDGTIIPENPRITNAQKAIRTNDIENVGKTARHHTMFEMLGNFSIGDYFRDEAITWAYELLTSPEWFDFPAEKLYMTYYPDDKDSYNRWIEVGVDPSHLIPIEDNFWEIGAGPSGPDTEIFFDRGEAFDPENIGLRLLAEDIENDRYIEIWNIVLSQFNADPAVPRSEYKELPHKNIDTGAGLERLVAVIQGAKTNFETDLFMPIIREVEKLSGKVYDQDGDNMSFKVIADHIRSLSFAIGDGALPGNEGRGYVLRRLLRRASMHGQKLGINEPFLYKLVPTVGKIMESYYPEVLEKRDFIEKIVKSEEESFARTLHSGQHFAQGIVADLKEKGQSVIAGQDVFKLYDTYGFPVELTEEIAEEAGMTVDREGFEAAMKEQQERARASAVKGGSMGMQNETLQNITVESVFNYNTSQLSSKLVAIVADNAEVGAVSEGTASLIFAETSFYAEMGGQVADYGQILDESGKIVATVTNVQKAPNGQALHTVEVLAPLALNQEYTLAIDSNRRHRVMKNHTATHLLHAALHNILGNHATQAGSLNEVEFLRFDFTHFQAVTAEELRAIEQQVNEKIWEALEVKTVETDIDTAKEMGAMALFGEKYGKEVRVVTIGDYSIELCGGTHVDNTSEIGLFKIVKEEGIGSGTRRILAVTGKEAFEAYREQEDALKAIAATLKAPQVKEVPHKVEGLQEQLRQLQKENAELKEKAAAAAAGDIFKDVKEVNGHRYIASQVSVSDAGALRTFADNWKQKDYSDLLVLVAAIGDKVNVLVASKTKDLHAGNLVKELAPIIDGRGGGKPDMAMAGGSNQPKIQELLDAVAGKL
Complex: SSA_A_2(3HXW) / Model_9(3HXW/A) = [8.7] Download569.892.58MKQLSSAQVRQMWLDFWATKGHSVEPSVSLVPVNDPTLLWINSGVATLKKYFDGTIIPENPRITNAQKAIRTNDIENVGKTARHHTMFEMLGNFSIGDYFRDEAITWAYELLTSPEWFDFPAEKLYMTYYPDDKDSYNRWIEVGVDPSHLIPIEDNFWEIGAGPSGPDTEIFFDRGEAFDPENIGLRLLAEDIENDRYIEIWNIVLSQFNADPAVPRSEYKELPHKNIDTGAGLERLVAVIQGAKTNFETDLFMPIIREVEKLSGKVYDQDGDNMSFKVIADHIRSLSFAIGDGALPGNEGRGYVLRRLLRRASMHGQKLGINEPFLYKLVPTVGKIMESYYPEVLEKRDFIEKIVKSEEESFARTLHSGQHFAQGIVADLKEKGQSVIAGQDVFKLYDTYGFPVELTEEIAEEAGMTVDREGFEAAMKEQQERARASAVKGGSMGMQNETLQNITVESVFNYNTSQLSSKLVAIVADNAEVGAVSEGTASLIFAETSFYAEMGGQVADYGQILDESGKIVATVTNVQKAPNGQALHTVEVLAPLALNQEYTLAIDSNRRHRVMKNHTATHLLHAALHNILGNHATQAGSLNEVEFLRFDFTHFQAVTAEELRAIEQQVNEKIWEALEVKTVETDIDTAKEMGAMALFGEKYGKEVRVVTIGDYSIELCGGTHVDNTSEIGLFKIVKEEGIGSGTRRILAVTGKEAFEAYREQEDALKAIAATLKAPQVKEVPHKVEGLQEQLRQLQKENAELKEKAAAAAAGDIFKDVKEVNGHRYIASQVSVSDAGALRTFADNWKQKDYSDLLVLVAAIGDKVNVLVASKTKDLHAGNLVKELAPIIDGRGGGKPDMAMAGGSNQPKIQELLDAVAGKL
Complex: G5A_B_7(3HY0) / Model_24(3HY0/B) = [5.7] Download585.10-2.04MKQLSSAQVRQMWLDFWATKGHSVEPSVSLVPVNDPTLLWINSGVATLKKYFDGTIIPENPRITNAQKAIRTNDIENVGKTARHHTMFEMLGNFSIGDYFRDEAITWAYELLTSPEWFDFPAEKLYMTYYPDDKDSYNRWIEVGVDPSHLIPIEDNFWEIGAGPSGPDTEIFFDRGEAFDPENIGLRLLAEDIENDRYIEIWNIVLSQFNADPAVPRSEYKELPHKNIDTGAGLERLVAVIQGAKTNFETDLFMPIIREVEKLSGKVYDQDGDNMSFKVIADHIRSLSFAIGDGALPGNEGRGYVLRRLLRRASMHGQKLGINEPFLYKLVPTVGKIMESYYPEVLEKRDFIEKIVKSEEESFARTLHSGQHFAQGIVADLKEKGQSVIAGQDVFKLYDTYGFPVELTEEIAEEAGMTVDREGFEAAMKEQQERARASAVKGGSMGMQNETLQNITVESVFNYNTSQLSSKLVAIVADNAEVGAVSEGTASLIFAETSFYAEMGGQVADYGQILDESGKIVATVTNVQKAPNGQALHTVEVLAPLALNQEYTLAIDSNRRHRVMKNHTATHLLHAALHNILGNHATQAGSLNEVEFLRFDFTHFQAVTAEELRAIEQQVNEKIWEALEVKTVETDIDTAKEMGAMALFGEKYGKEVRVVTIGDYSIELCGGTHVDNTSEIGLFKIVKEEGIGSGTRRILAVTGKEAFEAYREQEDALKAIAATLKAPQVKEVPHKVEGLQEQLRQLQKENAELKEKAAAAAAGDIFKDVKEVNGHRYIASQVSVSDAGALRTFADNWKQKDYSDLLVLVAAIGDKVNVLVASKTKDLHAGNLVKELAPIIDGRGGGKPDMAMAGGSNQPKIQELLDAVAGKL
Consensus
[pKd Mean = 8.44]		-657
(s=117)		-2
(s=3)		MKQLSSAQVRQMWLDFWATKGHSVEPSVSLVPVNDPTLLWINSGVATLKKYFDGTIIPENPRITNAQKAIRTNDIENVGKTARHHTMFEMLGNFSIGDYFRDEAITWAYELLTSPEWFDFPAEKLYMTYYPDDKDSYNRWIEVGVDPSHLIPIEDNFWEIGAGPSGPDTEIFFDRGEAFDPENIGLRLLAEDIENDRYIEIWNIVLSQFNADPAVPRSEYKELPHKNIDTGAGLERLVAVIQGAKTNFETDLFMPIIREVEKLSGKVYDQDGDNMSFKVIADHIRSLSFAIGDGALPGNEGRGYVLRRLLRRASMHGQKLGINEPFLYKLVPTVGKIMESYYPEVLEKRDFIEKIVKSEEESFARTLHSGQHFAQGIVADLKEKGQSVIAGQDVFKLYDTYGFPVELTEEIAEEAGMTVDREGFEAAMKEQQERARASAVKGGSMGMQNETLQNITVESVFNYNTSQLSSKLVAIVADNAEVGAVSEGTASLIFAETSFYAEMGGQVADYGQILDESGKIVATVTNVQKAPNGQALHTVEVLAPLALNQEYTLAIDSNRRHRVMKNHTATHLLHAALHNILGNHATQAGSLNEVEFLRFDFTHFQAVTAEELRAIEQQVNEKIWEALEVKTVETDIDTAKEMGAMALFGEKYGKEVRVVTIGDYSIELCGGTHVDNTSEIGLFKIVKEEGIGSGTRRILAVTGKEAFEAYREQEDALKAIAATLKAPQVKEVPHKVEGLQEQLRQLQKENAELKEKAAAAAAGDIFKDVKEVNGHRYIASQVSVSDAGALRTFADNWKQKDYSDLLVLVAAIGDKVNVLVASKTKDLHAGNLVKELAPIIDGRGGGKPDMAMAGGSNQPKIQELLDAVAGKL



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]
ASN42CG1559[O], 3[N], 3[C],
ASN42OD12054[N], 9[O], 7[C],
ASN42ND2555[O],
SER43OG3751[P], 3[S], 7[N], 15[O], 11[C],
VAL45CG21357[C], 4[N], 2[O],
VAL45CG124511[C], 6[O], 7[N],
PHE52CE2454[N],
PHE52CZ454[N],
ASN65OD1151[O],
ARG71CD111549[C], 4[P], 3[S], 27[O], 28[N],
ARG71CZ12854[P], 3[S], 32[O], 32[N], 57[C],
ARG71NE118554[C], 3[P], 3[S], 27[O], 31[N],
ARG71CG71526[C], 25[N], 18[O], 2[P],
THR72CG2151[N],
THR72OG1252[N],
ASP74OD271530[C], 13[O], 25[N], 3[P],
ASP74OD158526[C], 5[O], 25[N], 2[P],
ASP74CG5852[P], 5[O], 25[N], 26[C],
ASN77ND21455[C], 2[O], 6[N], 1[P],
ASN77CG655[N], 1[O],
ASN77OD1151[O],
VAL78CG215510[N], 5[C],
THR81OG12252[O], 10[N], 10[C],
THR81CG2151[O],
ARG83CD4952[P], 14[N], 7[O], 26[C],
ARG83CG5957[O], 25[N], 1[P], 26[C],
ARG83NE26512[C], 2[P], 6[N], 6[O],
ARG83CZ551[P], 3[O], 1[C],
HIS84CG57525[N], 4[O], 2[P], 26[C],
HIS84NE263530[C], 25[N], 6[O], 2[P],
HIS84ND14851[P], 4[O], 21[N], 22[C],
HIS84CD26756[O], 25[N], 2[P], 34[C],
HIS84CE153525[C], 2[P], 22[N], 4[O],
HIS85NE235520[C], 15[N],
HIS85CG45520[C], 25[N],
HIS85CE129515[N], 14[C],
HIS85ND135515[N], 20[C],
HIS85CD249525[N], 24[C],
THR86CG2656[N],
THR86OG1656[N],
PHE88CE111753[P], 3[S], 33[O], 28[N], 50[C],
PHE88CG81544[C], 12[O], 25[N],
PHE88CD279543[C], 25[N], 11[O],
PHE88CZ11753[P], 3[S], 28[N], 33[O], 50[C],
PHE88CE29852[P], 3[S], 23[O], 25[N], 45[C],
PHE88CD19053[S], 17[O], 25[N], 45[C],
MET90SD10252[P], 3[S], 33[O], 18[N], 46[C],
MET90CG10652[P], 3[S], 22[N], 33[O], 46[C],
MET90CE123557[C], 3[P], 3[S], 25[N], 35[O],
PHE94CG151[O],
PHE94CD11151[O], 4[N], 6[C],
PHE94CE11358[C], 1[O], 4[N],
PHE94CE2151[O],
PHE94CZ1257[C], 4[N], 1[O],
ASP155CG552[P], 3[O],
ASP155OD2351[P], 2[O],
ASP155OD1852[P], 5[O], 1[C],
TRP158CD161525[O], 7[N], 3[S], 3[P], 23[C],
TRP158CE343512[C], 7[N], 19[O], 3[S], 2[P],
TRP158CG5053[P], 3[S], 22[O], 7[N], 15[C],
TRP158NE17353[P], 3[S], 10[N], 28[O], 29[C],
TRP158CE255518[C], 7[N], 24[O], 3[S], 3[P],
TRP158CZ25353[P], 3[S], 24[O], 7[N], 16[C],
TRP158CZ339512[C], 2[P], 3[S], 15[O], 7[N],
TRP158CD249515[C], 7[N], 22[O], 3[S], 2[P],
ILE160CG11557[C], 4[N], 4[O],
ILE160CG2454[N],
ILE160CD1754[N], 2[O], 1[P],
ASP168OD11557[O], 3[N], 3[S], 2[C],
ASP168CG2758[O], 3[N], 3[S], 2[P], 11[C],
ASP168OD231511[C], 2[P], 3[S], 11[O], 4[N],
GLU170CG3753[N], 18[O], 3[S], 3[P], 10[C],
GLU170OE271530[C], 31[O], 3[N], 3[S], 4[P],
GLU170OE13753[N], 20[O], 3[S], 4[P], 7[C],
GLU170CD53520[C], 3[N], 23[O], 3[S], 4[P],
PHE172CZ951[C], 7[O], 1[P],
PHE172CD1151[O],
PHE172CD2252[O],
PHE172CE1656[O],
PHE172CE2957[O], 1[P], 1[C],
ILE184CG2151[O],
ASP196OD1151[O],
ILE199CD1151[O],
ILE199CG1151[O],
ILE199CG22855[N], 9[O], 1[P], 13[C],
GLU200OE110754[P], 3[S], 37[O], 16[N], 47[C],
GLU200CD9154[P], 3[S], 33[O], 13[N], 38[C],
GLU200CG78530[C], 8[N], 33[O], 3[S], 4[P],
GLU200OE279526[C], 4[P], 3[S], 13[N], 33[O],
ILE201CG224516[C], 8[O],
ILE201CG11458[O], 6[C],
ILE201CD11557[C], 8[O],
TRP202CG2559[O], 16[C],
TRP202CD2454[O],
TRP202NE11655[O], 11[C],
TRP202CD143521[C], 19[O], 3[N],
TRP202CE2151[O],
ASN203CG73528[C], 3[P], 3[S], 32[O], 7[N],
ASN203OD162523[C], 7[N], 26[O], 3[S], 3[P],
ASN203ND273529[C], 7[N], 31[O], 3[S], 3[P],
ILE204CG1451[O], 3[C],
ILE204CG2451[O], 3[C],
VAL205CG12257[N], 4[O], 11[C],
VAL205CG247520[O], 7[N], 3[S], 2[P], 15[C],
SER207OG452[N], 2[C],
ASP229OD24057[N], 14[O], 3[S], 1[P], 15[C],
ASP229OD13257[N], 8[O], 3[S], 14[C],
ASP229CG2753[S], 6[O], 7[N], 11[C],
THR230CG2751[O], 6[C],
THR230OG1851[O], 7[C],
GLU235CG20510[N], 10[C],
GLU235OE16358[O], 22[N], 33[C],
GLU235CD39524[C], 15[N],
GLU235OE221510[N], 11[C],
ARG236CZ103525[N], 27[O], 2[S], 3[P], 46[C],
ARG236CD90517[O], 25[N], 2[P], 46[C],
ARG236NE9552[P], 22[O], 25[N], 46[C],
ARG236CG76542[C], 13[O], 21[N],
LEU237CD1252[O],
LEU237CG351[C], 2[O],
LEU237CD2252[O],
ASN247OD12254[O], 10[N], 8[C],
ASN247ND253528[C], 21[N], 4[O],
ASN247CG27510[N], 1[O], 16[C],
PHE253CE1151[C],
ASP282CG555[N],
ASP282OD120510[C], 10[N],
Total = 127



Download csv file of statistical distribution of contacts