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] : 4 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: NDP_A_4(1GL3) / Model_35(1GL3/A) = [8.9] Download1790.2414.90MKVGLVGWRGMVGSVLMQRMVEENDFAHIEPFYFSTSNAGGEAPSFGGKTAPALMEATDITSLKQMDVIITCQGGDYTSEVFPKLKATGWDGYWIDAASTLRMTDDAIIVLDPVNLNVIKDGLAKGTKTFVGGNCTVSLMLMGVGALFQNNLVEWMTAMTYQAASGAGAQNMRELLTGMGYLYNNTKTLLDDPKSAILDIDRQVAELQRGEGFPSANFGVPLAGSLIPYIDKQLESGQSKEEWKGLVETNKILGNSQIVPIDGHCVRIGAMRCHSQALNIKLKKDVPLDEIEDMIRNSNQWAKVVPNTREASMTDLTPVAVTGTLTVPVGRLRKLNMGKEYLGAFTVGDQLLWGAAEPLRRMLRILVEYKSS
Complex: NAP_B_7(3PZR) / Model_45(3PZR/B) = [7.9] Download2032.5814.98MKVGLVGWRGMVGSVLMQRMVEENDFAHIEPFYFSTSNAGGEAPSFGGKTAPALMEATDITSLKQMDVIITCQGGDYTSEVFPKLKATGWDGYWIDAASTLRMTDDAIIVLDPVNLNVIKDGLAKGTKTFVGGNCTVSLMLMGVGALFQNNLVEWMTAMTYQAASGAGAQNMRELLTGMGYLYNNTKTLLDDPKSAILDIDRQVAELQRGEGFPSANFGVPLAGSLIPYIDKQLESGQSKEEWKGLVETNKILGNSQIVPIDGHCVRIGAMRCHSQALNIKLKKDVPLDEIEDMIRNSNQWAKVVPNTREASMTDLTPVAVTGTLTVPVGRLRKLNMGKEYLGAFTVGDQLLWGAAEPLRRMLRILVEYKSS
Complex: CYS_A_3(3Q0E) / Model_20(3Q0E/A) = [3.2] Download1397.9127.88MKVGLVGWRGMVGSVLMQRMVEENDFAHIEPFYFSTSNAGGEAPSFGGKTAPALMEATDITSLKQMDVIITCQGGDYTSEVFPKLKATGWDGYWIDAASTLRMTDDAIIVLDPVNLNVIKDGLAKGTKTFVGGNCTVSLMLMGVGALFQNNLVEWMTAMTYQAASGAGAQNMRELLTGMGYLYNNTKTLLDDPKSAILDIDRQVAELQRGEGFPSANFGVPLAGSLIPYIDKQLESGQSKEEWKGLVETNKILGNSQIVPIDGHCVRIGAMRCHSQALNIKLKKDVPLDEIEDMIRNSNQWAKVVPNTREASMTDLTPVAVTGTLTVPVGRLRKLNMGKEYLGAFTVGDQLLWGAAEPLRRMLRILVEYKSS
Complex: PEJ_C_3(1TB4) / Model_9(1TB4/A) = [3.2] Download451.6710.65MKVGLVGWRGMVGSVLMQRMVEENDFAHIEPFYFSTSNAGGEAPSFGGKTAPALMEATDITSLKQMDVIITCQGGDYTSEVFPKLKATGWDGYWIDAASTLRMTDDAIIVLDPVNLNVIKDGLAKGTKTFVGGNCTVSLMLMGVGALFQNNLVEWMTAMTYQAASGAGAQNMRELLTGMGYLYNNTKTLLDDPKSAILDIDRQVAELQRGEGFPSANFGVPLAGSLIPYIDKQLESGQSKEEWKGLVETNKILGNSQIVPIDGHCVRIGAMRCHSQALNIKLKKDVPLDEIEDMIRNSNQWAKVVPNTREASMTDLTPVAVTGTLTVPVGRLRKLNMGKEYLGAFTVGDQLLWGAAEPLRRMLRILVEYKSS
Consensus
[pKd Mean = 5.80]		-1418
(s=602)		17
(s=6)		MKVGLVGWRGMVGSVLMQRMVEENDFAHIEPFYFSTSNAGGEAPSFGGKTAPALMEATDITSLKQMDVIITCQGGDYTSEVFPKLKATGWDGYWIDAASTLRMTDDAIIVLDPVNLNVIKDGLAKGTKTFVGGNCTVSLMLMGVGALFQNNLVEWMTAMTYQAASGAGAQNMRELLTGMGYLYNNTKTLLDDPKSAILDIDRQVAELQRGEGFPSANFGVPLAGSLIPYIDKQLESGQSKEEWKGLVETNKILGNSQIVPIDGHCVRIGAMRCHSQALNIKLKKDVPLDEIEDMIRNSNQWAKVVPNTREASMTDLTPVAVTGTLTVPVGRLRKLNMGKEYLGAFTVGDQLLWGAAEPLRRMLRILVEYKSS



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]
VAL6C242[O],
VAL6O242[O],
VAL6CG1141[O],
GLY7C1245[O], 7[C],
GLY7N1046[O], 2[P], 2[C],
GLY7O1246[C], 6[O],
GLY7CA1949[O], 2[P], 8[C],
TRP8CD1141[O],
TRP8CE2242[O],
TRP8N742[C], 5[O],
TRP8CZ2242[O],
TRP8NE1242[O],
TRP8C341[C], 2[O],
TRP8CA242[O],
TRP8CD2141[O],
ARG9N1241[P], 5[O], 5[C], 1[N],
ARG9CB2542[P], 10[O], 9[C], 4[N],
ARG9CZ37416[C], 10[N], 2[P], 9[O],
ARG9CG2948[O], 2[P], 6[N], 13[C],
ARG9NE35416[C], 9[N], 2[P], 8[O],
ARG9O2246[O], 12[C], 4[N],
ARG9C2448[O], 4[N], 12[C],
ARG9CA1742[P], 5[O], 7[C], 3[N],
ARG9CD2842[P], 8[O], 12[C], 6[N],
GLY10O1546[O], 4[P], 2[N], 3[C],
GLY10CA42415[O], 4[P], 6[N], 17[C],
GLY10N37414[C], 6[N], 2[P], 15[O],
GLY10C3044[N], 9[C], 13[O], 4[P],
MET11N2847[C], 3[N], 4[P], 14[O],
MET11O242[O],
MET11CE441[P], 3[O],
MET11CG1141[N], 1[C], 7[O], 2[P],
MET11C1541[N], 11[O], 3[P],
MET11CA1744[P], 11[O], 1[C], 1[N],
MET11CB1941[C], 1[N], 4[P], 13[O],
MET11SD641[N], 5[O],
VAL12CG234411[O], 2[P], 3[N], 18[C],
VAL12C342[O], 1[P],
VAL12CB2943[N], 14[C], 10[O], 2[P],
VAL12N20412[O], 4[P], 1[N], 3[C],
VAL12CA1141[N], 2[C], 6[O], 2[P],
VAL12O242[O],
VAL12CG12246[O], 2[P], 2[N], 12[C],
GLY13CA242[O],
GLY13N442[P], 2[O],
PHE34C242[O],
PHE34O441[P], 3[O],
SER35CA846[O], 2[P],
SER35C846[O], 2[P],
SER35O242[O],
SER35OG1042[P], 8[O],
SER35CB846[O], 2[P],
SER35N242[O],
THR36OG11942[P], 11[O], 6[C],
THR36CG2846[O], 2[P],
THR36CB942[P], 7[O],
THR36CA947[O], 2[P],
THR36N1048[O], 2[P],
THR36C742[P], 5[O],
THR36O444[O],
SER37N1042[P], 8[O],
SER37C343[O],
SER37O141[O],
SER37CB1042[P], 8[O],
SER37OG1342[P], 8[O], 3[C],
SER37CA644[O], 2[P],
ASN38N644[O], 2[P],
ASN38CG444[O],
ASN38CA141[O],
ASN38OD1141[O],
ASN38ND2842[P], 6[O],
ASN38CB141[O],
CYS72CB1046[O], 4[C],
CYS72CA844[C], 4[O],
CYS72C2541[P], 12[O], 12[C],
CYS72O3244[P], 14[O], 14[C],
CYS72N242[C],
GLN73CB946[C], 3[O],
GLN73CA16411[C], 5[O],
GLN73CG1246[O], 6[C],
GLN73O31416[O], 2[P], 13[C],
GLN73NE22741[N], 10[C], 14[O], 2[P],
GLN73CD25410[C], 2[P], 13[O],
GLN73N1646[O], 10[C],
GLN73OE12342[P], 12[O], 9[C],
GLN73C24412[O], 12[C],
GLY74N16410[C], 6[O],
GLY74CA1646[O], 10[C],
GLY74O543[O], 2[C],
GLY74C943[O], 6[C],
GLY75N946[C], 3[O],
GLY75CA443[O], 1[C],
GLY75C141[O],
ASP96OD1141[O],
ALA97N242[O],
ALA97CB1842[N], 12[C], 4[O],
ALA97CA1242[N], 6[C], 4[O],
ALA97C1947[O], 10[C], 2[N],
ALA97O2448[O], 2[N], 1[I], 13[C],
ALA98N19410[C], 2[N], 7[O],
ALA98CA1948[O], 9[C], 2[N],
ALA98O444[O],
ALA98CB1446[O], 8[C],
ALA98C1347[O], 6[C],
SER99CA941[I], 1[C], 7[O],
SER99CB946[O], 1[I], 2[C],
SER99N1548[O], 6[C], 1[I],
SER99OG1041[I], 1[C], 8[O],
ARG102NE741[C], 1[I], 5[O],
ARG102CZ1141[I], 4[C], 6[O],
ARG102CD444[O],
GLY132O141[O],
GLY133O1044[C], 1[I], 5[O],
GLY133C744[O], 2[C], 1[I],
GLY133CA242[O],
ASN134ND2843[O], 1[S], 1[N], 3[C],
ASN134CG1141[N], 1[I], 3[C], 5[O], 1[S],
ASN134CA1341[I], 5[C], 1[N], 5[O], 1[S],
ASN134N945[O], 1[I], 3[C],
ASN134C1345[O], 1[S], 1[N], 1[I], 5[C],
ASN134CB1145[O], 1[S], 1[I], 3[C], 1[N],
ASN134OD11141[S], 5[O], 3[C], 1[I], 1[N],
ASN134O341[O], 1[S], 1[C],
CYS135SG1841[N], 1[I], 10[C], 5[O], 1[S],
CYS135CA1146[C], 1[I], 1[S], 3[O],
CYS135C342[C], 1[S],
CYS135N1441[S], 5[O], 1[N], 6[C], 1[I],
CYS135CB1741[I], 10[C], 2[N], 3[O], 1[S],
THR136N241[C], 1[S],
GLN162NE2141[N],
SER165O1441[N], 8[C], 4[O], 1[P],
SER165CB341[C], 1[N], 1[O],
SER165N141[O],
SER165C642[O], 3[C], 1[N],
SER165CA341[N], 1[C], 1[O],
GLY166N641[O], 1[S], 3[C], 1[N],
GLY166CA1644[O], 1[S], 9[C], 2[N],
GLY166O27414[C], 5[N], 1[P], 6[O], 1[S],
GLY166C1749[C], 3[N], 4[O], 1[S],
ALA167O1045[O], 2[P], 2[N], 1[C],
ALA167CB241[O], 1[N],
ALA167C1242[C], 2[N], 2[P], 6[O],
ALA167CA642[C], 2[N], 2[O],
ALA167N943[O], 2[N], 4[C],
GLY168N1649[O], 2[P], 2[N], 3[C],
GLY168C946[O], 2[P], 1[N],
GLY168O242[O],
GLY168CA1542[C], 1[N], 3[P], 9[O],
ALA169C442[N], 1[C], 1[O],
ALA169CB1544[C], 5[N], 1[P], 5[O],
ALA169N1342[P], 8[O], 1[C], 2[N],
ALA169CA1144[O], 1[P], 3[N], 3[C],
GLN170CD543[N], 2[C],
GLN170CG744[C], 3[N],
GLN170NE2743[N], 4[C],
GLN170OE1241[N], 1[C],
GLN170CA141[N],
GLN170N742[C], 3[N], 2[O],
GLN170CB242[N],
ARG173NE342[N], 1[C],
ARG173CG141[N],
ARG173CZ342[N], 1[C],
ARG173CD342[N], 1[C],
ASP231OD2241[O], 1[N],
GLU241OE2941[N], 3[C], 1[I], 1[S], 3[O],
GLU241CD643[O], 2[C], 1[N],
GLU241OE11144[O], 1[S], 1[I], 3[C], 2[N],
GLU241CB141[N],
GLU241CG141[N],
LYS244CE941[N], 1[I], 2[C], 5[O],
LYS244CB242[O],
LYS244NZ1141[N], 1[I], 3[C], 6[O],
LYS244CG242[O],
LYS244CD945[O], 1[N], 1[I], 2[C],
GLU248OE2342[O], 1[C],
GLU248CD242[O],
GLU248OE1242[O],
HIS274CE1241[O], 1[S],
HIS274ND1141[O],
HIS274NE2341[C], 1[S], 1[O],
HIS274CD2141[S],
GLN350C544[C], 1[O],
GLN350CB641[O], 1[S], 4[C],
GLN350NE21141[N], 8[C], 1[S], 1[O],
GLN350OE1942[O], 1[S], 1[N], 5[C],
GLN350CA241[C], 1[O],
GLN350CD941[O], 1[S], 1[N], 6[C],
GLN350O947[C], 1[S], 1[O],
GLN350CG941[N], 6[C], 1[O], 1[S],
LEU351N341[O], 2[C],
LEU351CD1341[O], 1[N], 1[C],
LEU351CG543[C], 1[N], 1[O],
LEU351CA443[C], 1[O],
LEU351CD2943[O], 5[C], 1[N],
LEU351CB241[C], 1[O],
GLY354C443[C], 1[S],
GLY354O1142[O], 1[S], 7[C], 1[N],
GLY354CA242[C],
ALA355N343[C],
ALA355CB1041[N], 8[C], 1[O],
ALA355C242[C],
ALA355CA646[C],
Total = 202



Download csv file of statistical distribution of contacts