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 :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: STU_A_3(2CLQ) / Model_1(2CLQ/A) = [7.1] Download1074.6516.00MVTTIGNGGGVVATCGQCGTAFQKLSARFCSRCGARRDIPAAAAVTAAAAARKPKPKEAVVSMPPLPSAGKESVSRPPADGAKGTLRPFDLEKLSEKRSSGGGSVAPPPLTEVSASALEFRDPSEATSITTPKRRASLATAAGGVLSSAVDASLTLSDQQRRREQRASSNYVKDGSLTGPPLASMADRDQLEHVLTSSSQEDAAMGGAAGNGVDRSHVPIPPPEQRPPSTFPLSVALVRRDGGRAAVTDGADFKGASVKTAPTAWPAEAQASTSNGGDTEEAIASLRPSAEEEAQYTAWVTLSPDDLTPEMLQTSNASELRQWRKGSLIGRGTYGSVYLGLLPDGSFHAVKCVELGNRKAAADHLGALELVSLSREVNMMHRLRHRNLCTFKGVYFDSESACVCMFMEYIGGGSLSALVKKFKPLPSSVVRSWTQQLLSGLHYLHSQHIIHRDIKGDNVLVDTTADPATKSQIKLVDFGAARRLTDAVSQSSTVIGTPYWMAPEVVDASGDGSGYSYKADVWSVGCTVAEMLTGRPPWPCKTSAPAAIMMIASATGMPTEIPEEEATPGCLDFMRQCFIRDPEKRPTVQQLLQHPWIQVKME
Complex: 8V7_A_3(5V24) / Model_7(5V24/A) = [5.2] Download682.6219.08MVTTIGNGGGVVATCGQCGTAFQKLSARFCSRCGARRDIPAAAAVTAAAAARKPKPKEAVVSMPPLPSAGKESVSRPPADGAKGTLRPFDLEKLSEKRSSGGGSVAPPPLTEVSASALEFRDPSEATSITTPKRRASLATAAGGVLSSAVDASLTLSDQQRRREQRASSNYVKDGSLTGPPLASMADRDQLEHVLTSSSQEDAAMGGAAGNGVDRSHVPIPPPEQRPPSTFPLSVALVRRDGGRAAVTDGADFKGASVKTAPTAWPAEAQASTSNGGDTEEAIASLRPSAEEEAQYTAWVTLSPDDLTPEMLQTSNASELRQWRKGSLIGRGTYGSVYLGLLPDGSFHAVKCVELGNRKAAADHLGALELVSLSREVNMMHRLRHRNLCTFKGVYFDSESACVCMFMEYIGGGSLSALVKKFKPLPSSVVRSWTQQLLSGLHYLHSQHIIHRDIKGDNVLVDTTADPATKSQIKLVDFGAARRLTDAVSQSSTVIGTPYWMAPEVVDASGDGSGYSYKADVWSVGCTVAEMLTGRPPWPCKTSAPAAIMMIASATGMPTEIPEEEATPGCLDFMRQCFIRDPEKRPTVQQLLQHPWIQVKME
Complex: IE6_A_4(4BIE) / Model_6(4BIE/A) = [4.9] Download835.2514.04MVTTIGNGGGVVATCGQCGTAFQKLSARFCSRCGARRDIPAAAAVTAAAAARKPKPKEAVVSMPPLPSAGKESVSRPPADGAKGTLRPFDLEKLSEKRSSGGGSVAPPPLTEVSASALEFRDPSEATSITTPKRRASLATAAGGVLSSAVDASLTLSDQQRRREQRASSNYVKDGSLTGPPLASMADRDQLEHVLTSSSQEDAAMGGAAGNGVDRSHVPIPPPEQRPPSTFPLSVALVRRDGGRAAVTDGADFKGASVKTAPTAWPAEAQASTSNGGDTEEAIASLRPSAEEEAQYTAWVTLSPDDLTPEMLQTSNASELRQWRKGSLIGRGTYGSVYLGLLPDGSFHAVKCVELGNRKAAADHLGALELVSLSREVNMMHRLRHRNLCTFKGVYFDSESACVCMFMEYIGGGSLSALVKKFKPLPSSVVRSWTQQLLSGLHYLHSQHIIHRDIKGDNVLVDTTADPATKSQIKLVDFGAARRLTDAVSQSSTVIGTPYWMAPEVVDASGDGSGYSYKADVWSVGCTVAEMLTGRPPWPCKTSAPAAIMMIASATGMPTEIPEEEATPGCLDFMRQCFIRDPEKRPTVQQLLQHPWIQVKME
Complex: IE4_A_3(4BIC) / Model_4(4BIC/A) = [4.8] Download672.2219.18MVTTIGNGGGVVATCGQCGTAFQKLSARFCSRCGARRDIPAAAAVTAAAAARKPKPKEAVVSMPPLPSAGKESVSRPPADGAKGTLRPFDLEKLSEKRSSGGGSVAPPPLTEVSASALEFRDPSEATSITTPKRRASLATAAGGVLSSAVDASLTLSDQQRRREQRASSNYVKDGSLTGPPLASMADRDQLEHVLTSSSQEDAAMGGAAGNGVDRSHVPIPPPEQRPPSTFPLSVALVRRDGGRAAVTDGADFKGASVKTAPTAWPAEAQASTSNGGDTEEAIASLRPSAEEEAQYTAWVTLSPDDLTPEMLQTSNASELRQWRKGSLIGRGTYGSVYLGLLPDGSFHAVKCVELGNRKAAADHLGALELVSLSREVNMMHRLRHRNLCTFKGVYFDSESACVCMFMEYIGGGSLSALVKKFKPLPSSVVRSWTQQLLSGLHYLHSQHIIHRDIKGDNVLVDTTADPATKSQIKLVDFGAARRLTDAVSQSSTVIGTPYWMAPEVVDASGDGSGYSYKADVWSVGCTVAEMLTGRPPWPCKTSAPAAIMMIASATGMPTEIPEEEATPGCLDFMRQCFIRDPEKRPTVQQLLQHPWIQVKME
Consensus
[pKd Mean = 5.50]		-816
(s=162)		17
(s=2)		MVTTIGNGGGVVATCGQCGTAFQKLSARFCSRCGARRDIPAAAAVTAAAAARKPKPKEAVVSMPPLPSAGKESVSRPPADGAKGTLRPFDLEKLSEKRSSGGGSVAPPPLTEVSASALEFRDPSEATSITTPKRRASLATAAGGVLSSAVDASLTLSDQQRRREQRASSNYVKDGSLTGPPLASMADRDQLEHVLTSSSQEDAAMGGAAGNGVDRSHVPIPPPEQRPPSTFPLSVALVRRDGGRAAVTDGADFKGASVKTAPTAWPAEAQASTSNGGDTEEAIASLRPSAEEEAQYTAWVTLSPDDLTPEMLQTSNASELRQWRKGSLIGRGTYGSVYLGLLPDGSFHAVKCVELGNRKAAADHLGALELVSLSREVNMMHRLRHRNLCTFKGVYFDSESACVCMFMEYIGGGSLSALVKKFKPLPSSVVRSWTQQLLSGLHYLHSQHIIHRDIKGDNVLVDTTADPATKSQIKLVDFGAARRLTDAVSQSSTVIGTPYWMAPEVVDASGDGSGYSYKADVWSVGCTVAEMLTGRPPWPCKTSAPAAIMMIASATGMPTEIPEEEATPGCLDFMRQCFIRDPEKRPTVQQLLQHPWIQVKME



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]
LEU328CD1543[O], 2[C],
LEU328CG643[O], 3[C],
LEU328O2341[O], 4[N], 18[C],
LEU328CD2242[O],
LEU328CA341[O], 1[N], 1[C],
LEU328C3141[S], 3[O], 4[N], 23[C],
ILE329CG29345[S], 7[O], 16[N], 65[C],
ILE329CB8745[S], 6[O], 13[N], 63[C],
ILE329N5642[S], 4[O], 9[N], 41[C],
ILE329CD17243[S], 3[O], 11[N], 55[C],
ILE329CA7744[S], 6[O], 11[N], 56[C],
ILE329CG17243[S], 5[O], 11[N], 53[C],
ILE329O8644[S], 7[O], 14[N], 61[C],
ILE329C8844[S], 8[O], 14[N], 62[C],
GLY330CA8444[S], 6[O], 13[N], 61[C],
GLY330C7144[S], 6[O], 13[N], 48[C],
GLY330N8544[S], 7[O], 15[N], 59[C],
GLY330O7044[S], 6[O], 12[N], 48[C],
ARG331CA4344[S], 5[O], 10[N], 24[C],
ARG331N5744[S], 6[O], 12[N], 35[C],
ARG331O4844[S], 6[O], 11[N], 27[C],
ARG331CG1442[S], 4[O], 3[N], 5[C],
ARG331CD342[O], 1[C],
ARG331C5044[S], 6[O], 11[N], 29[C],
ARG331CB2643[S], 5[O], 5[N], 13[C],
GLY332N5344[S], 6[O], 10[N], 33[C],
GLY332O2642[S], 4[O], 6[N], 14[C],
GLY332CA5244[S], 6[O], 10[N], 32[C],
GLY332C3442[S], 5[O], 7[N], 20[C],
THR333OG11241[S], 2[O], 4[N], 5[C],
THR333CB1041[S], 2[O], 3[N], 4[C],
THR333CG2442[N], 2[C],
THR333O241[O], 1[N],
THR333CA1842[S], 4[O], 5[N], 7[C],
THR333N3142[S], 4[O], 6[N], 19[C],
THR333C841[S], 2[O], 2[N], 3[C],
TYR334C442[O], 1[N], 1[C],
TYR334N1042[S], 2[O], 2[N], 4[C],
TYR334CB242[O],
TYR334CA442[O], 2[N],
GLY335CA1042[S], 4[O], 1[N], 3[C],
GLY335O3444[S], 5[O], 7[N], 18[C],
GLY335N1142[S], 4[O], 2[N], 3[C],
GLY335C1942[S], 4[O], 4[N], 9[C],
SER336C3244[S], 5[O], 4[N], 19[C],
SER336OG242[O],
SER336CB443[O], 1[C],
SER336CA1944[S], 5[O], 1[N], 9[C],
SER336O2344[S], 4[O], 2[N], 13[C],
SER336N1142[S], 4[O], 5[C],
VAL337CB9245[S], 8[O], 16[N], 63[C],
VAL337N5044[S], 5[O], 8[N], 33[C],
VAL337CA7045[S], 5[O], 11[N], 49[C],
VAL337CG28645[S], 7[O], 15[N], 59[C],
VAL337O5844[S], 6[O], 7[N], 41[C],
VAL337C6445[S], 5[O], 8[N], 46[C],
VAL337CG19245[S], 8[O], 16[N], 63[C],
TYR338N3442[S], 3[O], 3[N], 26[C],
TYR338O3841[S], 2[O], 6[N], 29[C],
TYR338C1941[O], 4[N], 14[C],
LEU339CB841[O], 2[N], 5[C],
LEU339CG541[O], 1[N], 3[C],
LEU339N241[O], 1[C],
LEU339CD12542[O], 5[N], 18[C],
LEU339CD2343[C],
LEU339CA741[O], 3[N], 3[C],
PHE347O141[O],
HIS348O2041[S], 2[O], 4[N], 13[C],
HIS348N542[O], 1[C], 2[N],
HIS348C2541[S], 2[O], 5[N], 17[C],
HIS348CA1142[O], 4[N], 5[C],
ALA349O3441[S], 2[O], 6[N], 25[C],
ALA349CA5143[S], 2[O], 8[N], 38[C],
ALA349CB6843[S], 3[O], 49[C], 13[N],
ALA349C4242[S], 2[O], 7[N], 31[C],
ALA349N3541[S], 2[O], 7[N], 25[C],
VAL350O1542[S], 1[N], 12[C],
VAL350CA1341[S], 2[N], 10[C],
VAL350C2442[S], 2[N], 20[C],
VAL350N3642[S], 2[O], 6[N], 26[C],
LYS351CD4545[S], 4[O], 8[N], 28[C],
LYS351N3443[S], 2[O], 4[N], 25[C],
LYS351CE4345[S], 4[O], 8[N], 26[C],
LYS351O141[C],
LYS351CB4345[S], 4[O], 5[N], 29[C],
LYS351CG3945[S], 4[O], 7[N], 23[C],
LYS351C742[O], 2[N], 3[C],
LYS351CA3545[S], 4[O], 22[C], 4[N],
LYS351NZ4145[S], 4[O], 8[N], 24[C],
GLU354N141[O],
LEU355CD1242[C],
GLU376OE21041[S], 1[O], 3[N], 5[C],
GLU376OE11041[S], 1[O], 3[N], 5[C],
GLU376CD541[O], 2[N], 2[C],
GLU376CG242[N],
MET380SD741[S], 2[N], 4[C],
MET380CE1341[S], 3[N], 9[C],
CYS389CA2641[S], 1[O], 5[N], 19[C],
CYS389O841[S], 2[N], 5[C],
CYS389N741[S], 2[N], 4[C],
CYS389SG5943[S], 2[O], 43[C], 11[N],
CYS389CB4742[S], 2[O], 8[N], 35[C],
CYS389C1441[S], 2[N], 11[C],
THR390O841[S], 2[N], 5[C],
THR390C641[S], 2[N], 3[C],
THR390CA541[S], 2[N], 2[C],
THR390N941[S], 2[N], 6[C],
MET405CB341[N], 2[C],
MET405SD542[N], 3[C],
MET405CE942[O], 2[N], 5[C],
MET405O741[S], 1[N], 5[C],
PHE406CA141[S],
PHE406O341[S], 2[C],
PHE406C641[S], 2[N], 3[C],
MET407N1741[S], 3[N], 13[C],
MET407O2641[S], 2[O], 5[N], 18[C],
MET407CB4542[S], 2[O], 8[N], 33[C],
MET407SD5645[S], 3[O], 39[C], 9[N],
MET407CE6345[S], 6[O], 10[N], 42[C],
MET407C2941[S], 2[O], 5[N], 21[C],
MET407CG4142[S], 1[O], 8[N], 30[C],
MET407CA3141[S], 2[O], 6[N], 22[C],
GLU408N2441[S], 2[O], 5[N], 16[C],
GLU408CB1841[S], 2[O], 4[N], 11[C],
GLU408OE21041[S], 1[O], 5[C], 3[N],
GLU408C4041[S], 2[O], 7[N], 30[C],
GLU408O5042[S], 2[O], 8[N], 38[C],
GLU408OE1941[O], 4[N], 4[C],
GLU408CD1441[S], 2[O], 4[N], 7[C],
GLU408CG2541[S], 2[O], 5[N], 17[C],
GLU408CA2541[S], 2[O], 5[N], 17[C],
TYR409CB4241[S], 2[O], 8[N], 31[C],
TYR409CD15342[S], 2[O], 9[N], 40[C],
TYR409CG4741[S], 2[O], 8[N], 36[C],
TYR409C4341[S], 2[O], 8[N], 32[C],
TYR409CZ4542[O], 9[N], 34[C],
TYR409CA4641[S], 2[O], 8[N], 35[C],
TYR409CD24042[O], 7[N], 31[C],
TYR409CE15342[S], 2[O], 9[N], 40[C],
TYR409N3741[S], 2[O], 7[N], 27[C],
TYR409CE23942[O], 7[N], 30[C],
TYR409O3641[S], 2[O], 6[N], 27[C],
ILE410O4742[O], 9[N], 36[C],
ILE410CD14041[S], 2[O], 7[N], 30[C],
ILE410CB5341[S], 2[O], 9[N], 41[C],
ILE410CG24442[O], 8[N], 34[C],
ILE410C4542[O], 8[N], 35[C],
ILE410CA4841[S], 2[O], 8[N], 37[C],
ILE410CG15241[S], 2[O], 9[N], 40[C],
ILE410N5341[S], 2[O], 9[N], 41[C],
GLY411C2042[O], 4[N], 14[C],
GLY411N3142[O], 7[N], 22[C],
GLY411O941[N], 8[C],
GLY411CA2442[O], 5[N], 17[C],
GLY412O2741[O], 6[N], 20[C],
GLY412CA2241[O], 4[N], 17[C],
GLY412C2842[O], 6[N], 20[C],
GLY412N2642[O], 5[N], 19[C],
GLY413C4743[O], 9[N], 35[C],
GLY413O3843[O], 7[N], 28[C],
GLY413CA4343[O], 8[N], 32[C],
GLY413N3142[O], 6[N], 23[C],
SER414CA4441[S], 2[O], 6[N], 35[C],
SER414N5441[S], 4[O], 9[N], 40[C],
SER414OG3842[O], 6[N], 30[C],
SER414C2341[O], 4[N], 18[C],
SER414O1343[N], 10[C],
SER414CB5142[S], 2[O], 10[N], 37[C],
LEU415N541[O], 2[N], 2[C],
LEU415C141[C],
LEU415CA141[C],
SER416N241[C], 1[N],
SER416C241[C], 1[N],
SER416CA241[C], 1[N],
SER416O141[C],
SER416CB241[C], 1[N],
SER416OG841[O], 2[N], 5[C],
ALA417CA241[C], 1[N],
ALA417N341[N], 2[C],
ALA417CB1343[N], 10[C],
LYS420NZ141[C],
LYS420CE141[C],
HIS451NE2341[N], 2[C],
HIS451CE1241[N], 1[C],
ASP453OD2341[N], 2[C],
ASP453CG341[N], 2[C],
ASP453C141[N],
ASP453OD1241[N], 1[C],
ASP453O341[N], 2[C],
ASP453CB341[N], 2[C],
ASP453CA141[N],
LYS455O441[O], 1[N], 2[C],
LYS455NZ945[C], 4[N],
LYS455CG442[C], 2[N],
LYS455CD543[C], 2[N],
LYS455CE1044[N], 6[C],
GLY456CA241[C], 1[N],
GLY456O1141[O], 2[N], 8[C],
GLY456C1141[O], 2[N], 8[C],
ASP457OD21641[O], 5[N], 10[C],
ASP457N1541[O], 4[N], 10[C],
ASP457CA2142[O], 5[N], 14[C],
ASP457C4144[S], 5[O], 8[N], 24[C],
ASP457CG1841[O], 5[N], 12[C],
ASP457OD11741[O], 5[N], 11[C],
ASP457O6844[S], 6[O], 13[N], 45[C],
ASP457CB2341[S], 2[O], 5[N], 15[C],
ASN458CG4343[S], 5[O], 9[N], 26[C],
ASN458C3842[S], 1[O], 10[N], 25[C],
ASN458N2842[S], 1[O], 7[N], 18[C],
ASN458ND22642[S], 3[O], 6[N], 15[C],
ASN458CA5044[S], 4[O], 10[N], 32[C],
ASN458O3541[S], 1[O], 10[N], 23[C],
ASN458OD15444[S], 6[O], 9[N], 35[C],
ASN458CB3642[S], 3[O], 9[N], 22[C],
VAL459CB241[O], 1[C],
VAL459O1741[O], 3[N], 13[C],
VAL459CA541[O], 1[N], 3[C],
VAL459C1241[O], 2[N], 9[C],
VAL459N1641[O], 4[N], 11[C],
LEU460O141[O],
LEU460C2743[O], 4[N], 20[C],
LEU460CB7543[S], 3[O], 13[N], 56[C],
LEU460CA6143[O], 11[N], 47[C],
LEU460N4342[O], 6[N], 35[C],
LEU460CD19645[S], 7[O], 17[N], 67[C],
LEU460CD29445[S], 6[O], 17[N], 66[C],
LEU460CG9345[S], 4[O], 17[N], 67[C],
VAL461N1942[O], 3[N], 14[C],
VAL461C541[N], 4[C],
VAL461O1441[O], 1[N], 12[C],
LYS474CG141[N],
LYS474CB841[O], 2[N], 5[C],
LYS474O1441[S], 1[O], 2[N], 10[C],
LYS474C141[C],
LYS474CD741[O], 3[C], 3[N],
LEU475C1741[S], 1[O], 2[N], 13[C],
LEU475CA141[C],
LEU475O1541[S], 1[N], 13[C],
VAL476N5044[S], 2[O], 9[N], 35[C],
VAL476CG28945[S], 8[O], 16[N], 60[C],
VAL476CB8745[S], 8[O], 16[N], 58[C],
VAL476O4244[S], 3[O], 8[N], 27[C],
VAL476CG18845[S], 8[O], 16[N], 59[C],
VAL476CA6545[S], 3[O], 11[N], 46[C],
VAL476C5645[S], 5[O], 9[N], 37[C],
ASP477OD13243[S], 4[O], 6[N], 19[C],
ASP477N5545[S], 5[O], 9[N], 36[C],
ASP477CB3745[S], 4[O], 8[N], 20[C],
ASP477OD23444[S], 4[O], 8[N], 18[C],
ASP477CA4245[S], 4[O], 7[N], 26[C],
ASP477CG3645[S], 4[O], 8[N], 19[C],
ASP477C3243[S], 2[O], 6[N], 21[C],
ASP477O2342[S], 2[O], 6[N], 13[C],
PHE478N2942[S], 2[O], 6[N], 19[C],
PHE478CB941[N], 8[C],
PHE478CD2942[N], 7[C],
PHE478CE1242[C],
PHE478CG842[N], 6[C],
PHE478CZ141[C],
PHE478CD1444[C],
PHE478CE2841[S], 2[N], 5[C],
PHE478CA1042[N], 8[C],
PHE478C741[N], 6[C],
PHE478O1041[N], 9[C],
GLY479N1242[O], 3[N], 7[C],
GLY479C241[N], 1[C],
GLY479CA742[O], 2[N], 3[C],
ALA480CB141[N],
ALA480N241[N], 1[C],
ALA480CA141[N],
THR497OG1241[N], 1[C],
Total = 272



Download csv file of statistical distribution of contacts