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: 3BG_A_2(4QRE) / Model_2(4QRE/A) = [9.7] Download1524.4924.74MAEKETFYITTPIYYPSGKLHIGNSYTTIACDAIARYKRLMGFDVFYLTGVDEHGQKIETKAEELGVKPQEYVDKMAADVKKLWKTLDISYDKFIRTTDDYHKAAVQKIFDRLLEQGDIYLGEYEGWYSVSDEEFFTETQLAEVYKDDEGNVIGGKAPSGHEVELVKEESYFFRMSKYADRLLEYYEEHPEFIQPESRKNEMINNFIKPGLEDLAVSRTTFTWGVPVKSDPKHVVYVWIDALSNYITALGYGSEDESLFEKYWPADVQMVGKEIVRFHTIYWPIMLMALDLPLPKKVFGHGWLLMKDGKMSKSKGNVVYPEMLVERYGLDALRYYLLRAVPFGSDGVFTPEDFVSRVNYDLANDLGNLLNRTIAMINKYCDGLVPDYASLVTPFDSELSTTAANVVGRYHDAMEKMEFNTALAEIWVLISRANKYIDETEPWVLAKDEEKKAELNSVMIHLAESLRIAAILLQPIMTETPEKIFNQLGLDSETMNLEGLHFGEFPSGTKVVAKGTPIFPRLDMEEEVAFIQEKMSEGTQTNEDTVKWDPEETELVSTKEKQIKFDVFEKVELKVAEVINCQKVEGADKLLQFRLDAGDSQDRQILSGIAEFYPDPSELIGKKVVIVANLKPRKMRGQISQGMILSAEAPDGSLQVIEAPKSMPNGSEIA
Complex: 3BJ_A_3(4QRD) / Model_1(4QRD/A) = [9.0] Download1325.6922.03MAEKETFYITTPIYYPSGKLHIGNSYTTIACDAIARYKRLMGFDVFYLTGVDEHGQKIETKAEELGVKPQEYVDKMAADVKKLWKTLDISYDKFIRTTDDYHKAAVQKIFDRLLEQGDIYLGEYEGWYSVSDEEFFTETQLAEVYKDDEGNVIGGKAPSGHEVELVKEESYFFRMSKYADRLLEYYEEHPEFIQPESRKNEMINNFIKPGLEDLAVSRTTFTWGVPVKSDPKHVVYVWIDALSNYITALGYGSEDESLFEKYWPADVQMVGKEIVRFHTIYWPIMLMALDLPLPKKVFGHGWLLMKDGKMSKSKGNVVYPEMLVERYGLDALRYYLLRAVPFGSDGVFTPEDFVSRVNYDLANDLGNLLNRTIAMINKYCDGLVPDYASLVTPFDSELSTTAANVVGRYHDAMEKMEFNTALAEIWVLISRANKYIDETEPWVLAKDEEKKAELNSVMIHLAESLRIAAILLQPIMTETPEKIFNQLGLDSETMNLEGLHFGEFPSGTKVVAKGTPIFPRLDMEEEVAFIQEKMSEGTQTNEDTVKWDPEETELVSTKEKQIKFDVFEKVELKVAEVINCQKVEGADKLLQFRLDAGDSQDRQILSGIAEFYPDPSELIGKKVVIVANLKPRKMRGQISQGMILSAEAPDGSLQVIEAPKSMPNGSEIA
Complex: 4RD_B_8(4ZT6) / Model_40(4ZT6/B) = [8.0] Download1303.2126.38MAEKETFYITTPIYYPSGKLHIGNSYTTIACDAIARYKRLMGFDVFYLTGVDEHGQKIETKAEELGVKPQEYVDKMAADVKKLWKTLDISYDKFIRTTDDYHKAAVQKIFDRLLEQGDIYLGEYEGWYSVSDEEFFTETQLAEVYKDDEGNVIGGKAPSGHEVELVKEESYFFRMSKYADRLLEYYEEHPEFIQPESRKNEMINNFIKPGLEDLAVSRTTFTWGVPVKSDPKHVVYVWIDALSNYITALGYGSEDESLFEKYWPADVQMVGKEIVRFHTIYWPIMLMALDLPLPKKVFGHGWLLMKDGKMSKSKGNVVYPEMLVERYGLDALRYYLLRAVPFGSDGVFTPEDFVSRVNYDLANDLGNLLNRTIAMINKYCDGLVPDYASLVTPFDSELSTTAANVVGRYHDAMEKMEFNTALAEIWVLISRANKYIDETEPWVLAKDEEKKAELNSVMIHLAESLRIAAILLQPIMTETPEKIFNQLGLDSETMNLEGLHFGEFPSGTKVVAKGTPIFPRLDMEEEVAFIQEKMSEGTQTNEDTVKWDPEETELVSTKEKQIKFDVFEKVELKVAEVINCQKVEGADKLLQFRLDAGDSQDRQILSGIAEFYPDPSELIGKKVVIVANLKPRKMRGQISQGMILSAEAPDGSLQVIEAPKSMPNGSEIA
Complex: I53_B_4(5TQU) / Model_32(5TQU/B) = [8.0] Download1325.3431.62MAEKETFYITTPIYYPSGKLHIGNSYTTIACDAIARYKRLMGFDVFYLTGVDEHGQKIETKAEELGVKPQEYVDKMAADVKKLWKTLDISYDKFIRTTDDYHKAAVQKIFDRLLEQGDIYLGEYEGWYSVSDEEFFTETQLAEVYKDDEGNVIGGKAPSGHEVELVKEESYFFRMSKYADRLLEYYEEHPEFIQPESRKNEMINNFIKPGLEDLAVSRTTFTWGVPVKSDPKHVVYVWIDALSNYITALGYGSEDESLFEKYWPADVQMVGKEIVRFHTIYWPIMLMALDLPLPKKVFGHGWLLMKDGKMSKSKGNVVYPEMLVERYGLDALRYYLLRAVPFGSDGVFTPEDFVSRVNYDLANDLGNLLNRTIAMINKYCDGLVPDYASLVTPFDSELSTTAANVVGRYHDAMEKMEFNTALAEIWVLISRANKYIDETEPWVLAKDEEKKAELNSVMIHLAESLRIAAILLQPIMTETPEKIFNQLGLDSETMNLEGLHFGEFPSGTKVVAKGTPIFPRLDMEEEVAFIQEKMSEGTQTNEDTVKWDPEETELVSTKEKQIKFDVFEKVELKVAEVINCQKVEGADKLLQFRLDAGDSQDRQILSGIAEFYPDPSELIGKKVVIVANLKPRKMRGQISQGMILSAEAPDGSLQVIEAPKSMPNGSEIA
Complex: 4RC_B_7(4ZT7) / Model_38(4ZT7/B) = [8.0] Download1257.1526.38MAEKETFYITTPIYYPSGKLHIGNSYTTIACDAIARYKRLMGFDVFYLTGVDEHGQKIETKAEELGVKPQEYVDKMAADVKKLWKTLDISYDKFIRTTDDYHKAAVQKIFDRLLEQGDIYLGEYEGWYSVSDEEFFTETQLAEVYKDDEGNVIGGKAPSGHEVELVKEESYFFRMSKYADRLLEYYEEHPEFIQPESRKNEMINNFIKPGLEDLAVSRTTFTWGVPVKSDPKHVVYVWIDALSNYITALGYGSEDESLFEKYWPADVQMVGKEIVRFHTIYWPIMLMALDLPLPKKVFGHGWLLMKDGKMSKSKGNVVYPEMLVERYGLDALRYYLLRAVPFGSDGVFTPEDFVSRVNYDLANDLGNLLNRTIAMINKYCDGLVPDYASLVTPFDSELSTTAANVVGRYHDAMEKMEFNTALAEIWVLISRANKYIDETEPWVLAKDEEKKAELNSVMIHLAESLRIAAILLQPIMTETPEKIFNQLGLDSETMNLEGLHFGEFPSGTKVVAKGTPIFPRLDMEEEVAFIQEKMSEGTQTNEDTVKWDPEETELVSTKEKQIKFDVFEKVELKVAEVINCQKVEGADKLLQFRLDAGDSQDRQILSGIAEFYPDPSELIGKKVVIVANLKPRKMRGQISQGMILSAEAPDGSLQVIEAPKSMPNGSEIA
Consensus
[pKd Mean = 8.54]
-1347
(s=92)
26
(s=3)
MAEKETFYITTPIYYPSGKLHIGNSYTTIACDAIARYKRLMGFDVFYLTGVDEHGQKIETKAEELGVKPQEYVDKMAADVKKLWKTLDISYDKFIRTTDDYHKAAVQKIFDRLLEQGDIYLGEYEGWYSVSDEEFFTETQLAEVYKDDEGNVIGGKAPSGHEVELVKEESYFFRMSKYADRLLEYYEEHPEFIQPESRKNEMINNFIKPGLEDLAVSRTTFTWGVPVKSDPKHVVYVWIDALSNYITALGYGSEDESLFEKYWPADVQMVGKEIVRFHTIYWPIMLMALDLPLPKKVFGHGWLLMKDGKMSKSKGNVVYPEMLVERYGLDALRYYLLRAVPFGSDGVFTPEDFVSRVNYDLANDLGNLLNRTIAMINKYCDGLVPDYASLVTPFDSELSTTAANVVGRYHDAMEKMEFNTALAEIWVLISRANKYIDETEPWVLAKDEEKKAELNSVMIHLAESLRIAAILLQPIMTETPEKIFNQLGLDSETMNLEGLHFGEFPSGTKVVAKGTPIFPRLDMEEEVAFIQEKMSEGTQTNEDTVKWDPEETELVSTKEKQIKFDVFEKVELKVAEVINCQKVEGADKLLQFRLDAGDSQDRQILSGIAEFYPDPSELIGKKVVIVANLKPRKMRGQISQGMILSAEAPDGSLQVIEAPKSMPNGSEIA



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]
THR10OG112111[O], 10[C],
THR11OG16112[O], 4[C],
THR11CG21111[C],
PRO12CG871174[C], 5[N], 3[O],
PRO12CD49113[O], 1[N], 41[C],
ILE13CG115111109[C], 5[O], 28[N],
ILE13CD11371129[N], 4[O], 97[C],
ILE13CG2541144[C], 1[N], 4[O],
TYR14CE26112[O], 1[N], 3[C],
TYR14CZ11112[O], 1[N], 7[C],
TYR14CG38114[O], 8[N], 24[C],
TYR14CE137114[O], 2[N], 28[C],
TYR14CD164119[N], 4[O], 48[C],
TYR14CD29111[N], 3[O], 5[C],
TYR15CE1183111[S], 123[C], 5[F], 2[O], 52[N],
TYR15CZ170111[S], 111[C], 5[F], 2[O], 51[N],
TYR15CE2156111[S], 100[C], 2[F], 2[O], 51[N],
TYR15CD21541198[C], 2[F], 52[N], 2[O],
TYR15CG19211132[C], 2[F], 54[N], 4[O],
TYR15CD12151155[N], 4[O], 2[F], 153[C], 1[S],
PRO16CG16113[C], 12[N], 1[O],
PRO16CD831147[C], 2[O], 34[N],
SER17OG341110[N], 1[O], 1[F], 22[C],
ASN24OD111113[O], 1[N], 7[C],
ASN24ND22112[C],
ASN24CG3113[C],
THR27CG24111[O], 1[N], 2[C],
THR27OG12112[C],
ASP52OD2283116[O], 58[N], 1[S], 2[F], 206[C],
ASP52CG27811204[C], 2[F], 1[S], 56[N], 6[O],
ASP52OD12791156[N], 6[O], 5[F], 202[C], 1[S],
HIS54CG97111[S], 67[C], 3[F], 26[N],
HIS54NE2341132[C], 1[S],
HIS54ND1861118[N], 1[S], 3[F], 64[C],
HIS54CD272111[S], 54[C], 3[F], 14[N],
HIS54CE146115[N], 1[S], 39[C],
GLN56CD8111[S], 1[C], 2[F], 1[O], 3[N],
GLN56CG16111[O], 7[N], 1[S], 3[F], 4[C],
GLN56OE117111[O], 7[N], 1[S], 3[F], 5[C],
LYS57CE12111[O], 1[N], 9[C], 1[F],
LYS57CD361113[N], 1[O], 1[F], 21[C],
LYS57NZ20111[O], 2[N], 2[F], 15[C],
LYS57CG44111[O], 14[N], 1[F], 28[C],
ILE58CD1831131[N], 2[O], 50[C],
ILE58CG11081169[C], 2[O], 37[N],
ILE95CG21111[C],
THR97CG2441111[N], 33[C],
THR97OG1561144[C], 12[N],
HIS102NE21111[C],
VAL106CG11111[C],
TYR124CE11111[C],
TYR124CZ3112[C], 1[O],
TYR128CD13111[O], 2[C],
TYR128CG1111[O],
TYR128CE14113[C], 1[O],
TYR128CZ1111[O],
GLU133CD791153[C], 4[F], 1[S], 19[N], 2[O],
GLU133OE1951124[N], 2[O], 3[F], 65[C], 1[S],
GLU133OE295112[O], 29[N], 1[S], 5[F], 58[C],
GLU133CG40111[O], 14[N], 3[F], 22[C],
GLU134CD19114[N], 2[O], 13[C],
GLU134OE2241115[C], 7[N], 2[O],
GLU134CG191112[C], 2[O], 5[N],
GLU134OE119115[N], 2[O], 12[C],
PHE135CZ5111[N], 1[O], 3[C],
PHE135CE110117[C], 1[N], 2[O],
PHE135CG10111[N], 2[O], 7[C],
PHE135CD25113[C], 1[O], 1[N],
PHE135CE22111[O], 1[C],
PHE135CD113119[C], 2[N], 2[O],
PHE136CD24112[C], 2[O],
PHE136CD13112[C], 1[O],
PHE136CZ5112[O], 3[C],
PHE136CE14112[O], 2[C],
PHE136CE24112[O], 2[C],
PHE136CG3112[C], 1[O],
THR137CG21111[C],
GLN140CD1111[C],
GLN140NE21111[C],
GLN140OE13111[O], 2[C],
LEU214CD21111[C],
ARG218CD17111[N], 3[F], 11[C], 1[S],
ARG218CZ15119[C], 3[F], 1[O], 2[N],
ARG218CG371126[C], 3[F], 1[S], 7[N],
ARG218NE17114[N], 1[S], 3[F], 9[C],
THR219CG22112[F],
THR220CG2621113[N], 1[O], 3[F], 44[C], 1[S],
THR220OG130116[N], 1[S], 3[F], 19[C],
PHE221CD2121111[C], 1[N],
PHE221CE115112[N], 13[C],
PHE221CG10111[N], 9[C],
PHE221CZ16113[N], 13[C],
PHE221CD1121110[C], 2[N],
PHE221CE216113[N], 13[C],
TRP223CD162117[N], 1[S], 3[F], 51[C],
TRP223NE15115[C],
TRP223CG7116[C],
VAL225CG2211120[C],
VAL234CG215111[S], 13[C], 1[N],
VAL234CG110118[C], 1[S],
VAL235CG137111[S], 32[C], 3[F],
VAL235CG29118[C],
TYR236CE1151111[S], 97[C], 4[F], 3[O], 46[N],
TYR236CE21451195[C], 4[F], 1[S], 42[N], 3[O],
TYR236CG119112[O], 34[N], 1[S], 4[F], 78[C],
TYR236CZ1571147[N], 3[O], 5[F], 101[C], 1[S],
TYR236CD21211134[N], 2[O], 4[F], 80[C], 1[S],
TYR236CD1134111[S], 86[C], 4[F], 2[O], 41[N],
VAL237CG22941159[N], 7[O], 5[F], 212[C], 1[S],
VAL237CG1269111[S], 195[C], 5[F], 5[O], 58[N],
TRP238CZ315811122[C], 2[F], 26[N], 3[O],
TRP238CD1211116[C], 3[N],
TRP238NE1321122[C], 1[F], 1[O], 6[N],
TRP238CZ2731111[N], 4[O], 2[F], 52[C],
TRP238CE263119[N], 2[O], 1[F], 47[C],
TRP238CD278119[N], 2[O], 1[F], 62[C],
TRP238CE31311114[N], 2[O], 1[F], 109[C],
TRP238CG551144[C], 1[F], 1[O], 5[N],
ILE239CG23113[C],
ASP240OD1731160[C], 1[S], 12[N],
ASP240CG102111[S], 67[C], 3[F], 31[N],
ASP240OD2110111[O], 36[N], 1[S], 3[F], 69[C],
LEU242CD21001184[C], 3[N], 4[O],
LEU242CD190112[O], 1[N], 77[C],
LEU242CG961181[C], 3[O], 2[N],
ASN244CG38111[O], 32[C],
ASN244ND264113[O], 1[N], 54[C],
ASN244OD1231118[C], 1[O],
TYR245CG21111[O], 17[C],
TYR245CE2671156[C], 1[N], 3[O],
TYR245CZ62111[N], 3[O], 53[C],
TYR245CD126111[O], 21[C],
TYR245CD2371131[C], 1[O],
TYR245CE148113[O], 1[N], 39[C],
GLN268NE22112[C],
GLN268OE19116[C], 1[O],
GLN268CG2112[C],
GLN268CD2112[C],
VAL270CG168113[O], 1[N], 59[C],
VAL270CG22111[O], 1[C],
GLU273CD481136[C], 9[N], 3[O],
GLU273OE254119[N], 3[O], 42[C],
GLU273CG611146[C], 12[N], 3[O],
GLU273OE1251120[C], 5[N],
ILE274CG1135114[O], 15[N], 107[C],
ILE274CG2164115[O], 21[N], 2[F], 127[C],
ILE274CD1139115[O], 15[N], 110[C],
ARG276CZ3113[C],
PHE277CE216911137[C], 2[F], 21[N], 4[O],
PHE277CD2162115[O], 20[N], 2[F], 127[C],
PHE277CZ13611107[C], 2[F], 19[N], 3[O],
PHE277CE1941110[N], 2[O], 1[F], 77[C],
PHE277CG138112[O], 18[N], 1[F], 109[C],
PHE277CD11011186[C], 1[F], 8[N], 1[O],
HIS278CG94114[O], 2[N], 78[C],
HIS278CE11231112[N], 4[O], 98[C],
HIS278NE2111113[N], 4[O], 95[C],
HIS278CD2921178[C], 3[O], 1[N],
HIS278ND1112113[N], 4[O], 96[C],
TYR281CD2271124[C],
TYR281CZ8118[C],
TYR281CD14113[C],
TYR281CE12112[C],
TYR281CG10119[C],
TYR281CE2171114[C],
TRP282CG2112[C],
TRP282CD11111[C],
TRP282CE31111[C],
TRP282NE11111[C],
TRP282CD21111[C],
TRP282CE21111[C],
MET285SD3112[C],
TRP302CZ21111[C],
Total = 173



Download csv file of statistical distribution of contacts