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: AN2_A_3(5H9B) / Model_17(5H9B/A) = [5.8] Download783.1929.72MGRSMGLTAEAIAPSEGHFRHHYSLGDEIGKGAYAVVFRCNHRETKAVYAVKIVDKRKAGPKDIDDITHEIDVMGRIGYHPNVVQMIEYFSTERRFYIILDLLSGGMLFDRIIELKHYSESNASVLVRNVLSGLAHIHSRGVIHRDLKPENLLLRYAASPSTSPNSNLTDVCLADFGLAGYVPSTTCCGSPSYIAPEVISVGYYRTRKEPYDAKCDIWSIGVITYILLSGKMPFHGNSFKETFELIVSNRWSFNSDTWASVTPTAKDFIQACLTYDPVERPTALELLQHPWLANEQPHVHLGRSLESLRDLTKKKVKAAVQVFCWTQSLLGPLDWTPPFMRFLRHTDKFSTVLTHQSQTDPKQVHTVDFSKALDHKKPGWRIQDCCTCPSEQVCRHIQNVHEYLFVGKRSMEVYPFIDELRMMHEEAEDSLTADPRDAEARKRLDQVNYLIEAACVFSDELAKVPAGELKPNLMLDGSRNTLFRALGGSRSVTKTWHGSDKEDVAHRVVEKMRAQKLASPATGKTTKAAAMPPSSTPTPKPSSKPSSSKRITTTPNAGTPSRRS
Complex: GVD_A_7(2VN9) / Model_12(2VN9/A) = [5.1] Download1486.9527.21MGRSMGLTAEAIAPSEGHFRHHYSLGDEIGKGAYAVVFRCNHRETKAVYAVKIVDKRKAGPKDIDDITHEIDVMGRIGYHPNVVQMIEYFSTERRFYIILDLLSGGMLFDRIIELKHYSESNASVLVRNVLSGLAHIHSRGVIHRDLKPENLLLRYAASPSTSPNSNLTDVCLADFGLAGYVPSTTCCGSPSYIAPEVISVGYYRTRKEPYDAKCDIWSIGVITYILLSGKMPFHGNSFKETFELIVSNRWSFNSDTWASVTPTAKDFIQACLTYDPVERPTALELLQHPWLANEQPHVHLGRSLESLRDLTKKKVKAAVQVFCWTQSLLGPLDWTPPFMRFLRHTDKFSTVLTHQSQTDPKQVHTVDFSKALDHKKPGWRIQDCCTCPSEQVCRHIQNVHEYLFVGKRSMEVYPFIDELRMMHEEAEDSLTADPRDAEARKRLDQVNYLIEAACVFSDELAKVPAGELKPNLMLDGSRNTLFRALGGSRSVTKTWHGSDKEDVAHRVVEKMRAQKLASPATGKTTKAAAMPPSSTPTPKPSSKPSSSKRITTTPNAGTPSRRS
Complex: K88_A_3(2WEL) / Model_11(2WEL/A) = [4.7] Download1253.0628.17MGRSMGLTAEAIAPSEGHFRHHYSLGDEIGKGAYAVVFRCNHRETKAVYAVKIVDKRKAGPKDIDDITHEIDVMGRIGYHPNVVQMIEYFSTERRFYIILDLLSGGMLFDRIIELKHYSESNASVLVRNVLSGLAHIHSRGVIHRDLKPENLLLRYAASPSTSPNSNLTDVCLADFGLAGYVPSTTCCGSPSYIAPEVISVGYYRTRKEPYDAKCDIWSIGVITYILLSGKMPFHGNSFKETFELIVSNRWSFNSDTWASVTPTAKDFIQACLTYDPVERPTALELLQHPWLANEQPHVHLGRSLESLRDLTKKKVKAAVQVFCWTQSLLGPLDWTPPFMRFLRHTDKFSTVLTHQSQTDPKQVHTVDFSKALDHKKPGWRIQDCCTCPSEQVCRHIQNVHEYLFVGKRSMEVYPFIDELRMMHEEAEDSLTADPRDAEARKRLDQVNYLIEAACVFSDELAKVPAGELKPNLMLDGSRNTLFRALGGSRSVTKTWHGSDKEDVAHRVVEKMRAQKLASPATGKTTKAAAMPPSSTPTPKPSSKPSSSKRITTTPNAGTPSRRS
Complex: ADP_A_3(5FG8) / Model_16(5FG8/A) = [4.5] Download882.1732.52MGRSMGLTAEAIAPSEGHFRHHYSLGDEIGKGAYAVVFRCNHRETKAVYAVKIVDKRKAGPKDIDDITHEIDVMGRIGYHPNVVQMIEYFSTERRFYIILDLLSGGMLFDRIIELKHYSESNASVLVRNVLSGLAHIHSRGVIHRDLKPENLLLRYAASPSTSPNSNLTDVCLADFGLAGYVPSTTCCGSPSYIAPEVISVGYYRTRKEPYDAKCDIWSIGVITYILLSGKMPFHGNSFKETFELIVSNRWSFNSDTWASVTPTAKDFIQACLTYDPVERPTALELLQHPWLANEQPHVHLGRSLESLRDLTKKKVKAAVQVFCWTQSLLGPLDWTPPFMRFLRHTDKFSTVLTHQSQTDPKQVHTVDFSKALDHKKPGWRIQDCCTCPSEQVCRHIQNVHEYLFVGKRSMEVYPFIDELRMMHEEAEDSLTADPRDAEARKRLDQVNYLIEAACVFSDELAKVPAGELKPNLMLDGSRNTLFRALGGSRSVTKTWHGSDKEDVAHRVVEKMRAQKLASPATGKTTKAAAMPPSSTPTPKPSSKPSSSKRITTTPNAGTPSRRS
Consensus
[pKd Mean = 5.02]
-1101
(s=283)
29
(s=2)
MGRSMGLTAEAIAPSEGHFRHHYSLGDEIGKGAYAVVFRCNHRETKAVYAVKIVDKRKAGPKDIDDITHEIDVMGRIGYHPNVVQMIEYFSTERRFYIILDLLSGGMLFDRIIELKHYSESNASVLVRNVLSGLAHIHSRGVIHRDLKPENLLLRYAASPSTSPNSNLTDVCLADFGLAGYVPSTTCCGSPSYIAPEVISVGYYRTRKEPYDAKCDIWSIGVITYILLSGKMPFHGNSFKETFELIVSNRWSFNSDTWASVTPTAKDFIQACLTYDPVERPTALELLQHPWLANEQPHVHLGRSLESLRDLTKKKVKAAVQVFCWTQSLLGPLDWTPPFMRFLRHTDKFSTVLTHQSQTDPKQVHTVDFSKALDHKKPGWRIQDCCTCPSEQVCRHIQNVHEYLFVGKRSMEVYPFIDELRMMHEEAEDSLTADPRDAEARKRLDQVNYLIEAACVFSDELAKVPAGELKPNLMLDGSRNTLFRALGGSRSVTKTWHGSDKEDVAHRVVEKMRAQKLASPATGKTTKAAAMPPSSTPTPKPSSKPSSSKRITTTPNAGTPSRRS



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]
GLU28OE2442[O], 2[C],
GLU28CA141[N],
GLU28CD141[O],
GLU28CG241[O], 1[C],
GLU28C3043[O], 6[N], 21[C],
GLU28O2346[N], 17[C],
ILE29CG27849[O], 18[N], 51[C],
ILE29CA6445[O], 14[N], 45[C],
ILE29CB7949[O], 18[N], 52[C],
ILE29CG17141[S], 6[O], 18[N], 46[C],
ILE29C70410[O], 13[N], 47[C],
ILE29CD17341[S], 7[O], 46[C], 19[N],
ILE29N5044[O], 11[N], 35[C],
ILE29O6949[O], 13[N], 47[C],
GLY30N6949[O], 13[N], 47[C],
GLY30C6941[S], 18[O], 9[N], 38[C], 3[P],
GLY30O5841[S], 15[O], 9[N], 30[C], 3[P],
GLY30CA7141[S], 13[O], 11[N], 44[C], 2[P],
LYS31CA47418[O], 4[N], 21[C], 4[P],
LYS31CB31414[O], 13[C], 1[N], 3[P],
LYS31N5841[S], 18[O], 8[N], 27[C], 4[P],
LYS31C5241[S], 20[O], 21[C], 6[N], 4[P],
LYS31CD241[O], 1[C],
LYS31CG1545[O], 9[C], 1[N],
LYS31O5641[S], 21[O], 22[C], 8[N], 4[P],
GLY32N5141[S], 20[O], 20[C], 6[N], 4[P],
GLY32O23413[O], 1[N], 5[C], 4[P],
GLY32CA4641[S], 21[O], 17[C], 3[N], 4[P],
GLY32C31417[O], 1[N], 9[C], 4[P],
ALA33N21412[O], 1[N], 4[C], 4[P],
ALA33C1047[O], 1[N], 2[P],
ALA33O644[O], 2[P],
ALA33CA1147[O], 1[C], 1[N], 2[P],
ALA33CB1047[O], 1[N], 2[P],
TYR34CE11248[O], 1[N], 3[P],
TYR34CB644[O], 1[N], 1[P],
TYR34C1147[O], 1[C], 1[N], 2[P],
TYR34CG845[O], 1[N], 2[P],
TYR34CZ1248[O], 1[N], 3[P],
TYR34O946[O], 1[N], 2[P],
TYR34CD1945[O], 1[N], 3[P],
TYR34CD21046[O], 1[N], 3[P],
TYR34CA1047[O], 1[N], 2[P],
TYR34N1247[O], 1[C], 1[N], 3[P],
TYR34CE21248[O], 1[N], 3[P],
ALA35C27415[O], 1[N], 7[C], 4[P],
ALA35O31415[O], 1[N], 11[C], 4[P],
ALA35CA24414[O], 1[N], 5[C], 4[P],
ALA35CB3541[S], 17[O], 2[N], 11[C], 4[P],
ALA35N19411[O], 1[N], 3[C], 4[P],
VAL36O2541[S], 9[O], 1[N], 13[C], 1[P],
VAL36C2941[S], 9[O], 2[N], 14[C], 3[P],
VAL36N19410[O], 5[C], 4[P],
VAL36CA1749[O], 6[C], 2[P],
VAL36CB241[O], 1[C],
VAL37CB9641[S], 19[O], 20[N], 52[C], 4[P],
VAL37N5941[S], 15[O], 8[N], 32[C], 3[P],
VAL37O6147[O], 13[N], 41[C],
VAL37CG29841[S], 22[O], 21[N], 50[C], 4[P],
VAL37C6348[O], 13[N], 42[C],
VAL37CA7641[S], 13[O], 15[N], 45[C], 2[P],
VAL37CG19541[S], 17[O], 20[N], 55[C], 2[P],
PHE38C2741[O], 10[N], 16[C],
PHE38O3341[O], 14[N], 18[C],
PHE38CA1542[O], 4[N], 9[C],
PHE38N4143[O], 12[N], 26[C],
ARG39CG1341[O], 4[N], 8[C],
ARG39CB1941[O], 7[N], 11[C],
ARG39N2541[O], 8[N], 16[C],
ARG39CA1941[O], 7[N], 11[C],
ARG39CD941[N], 8[C],
ARG39NE444[C],
TYR49N341[O], 2[N],
TYR49CB545[N],
TYR49O2341[O], 10[N], 12[C],
TYR49C2741[O], 11[N], 15[C],
TYR49CA1441[O], 7[N], 6[C],
ALA50N4141[O], 14[N], 26[C],
ALA50C4341[O], 16[N], 26[C],
ALA50CB6641[S], 5[O], 19[N], 41[C],
ALA50CA4841[O], 16[N], 31[C],
ALA50O4141[S], 2[O], 14[N], 24[C],
VAL51CA2247[N], 15[C],
VAL51C3241[S], 4[O], 8[N], 19[C],
VAL51O3141[S], 5[O], 5[N], 20[C],
VAL51N3941[O], 14[N], 24[C],
LYS52CG5641[S], 17[O], 7[N], 27[C], 4[P],
LYS52N4041[S], 10[O], 9[N], 20[C],
LYS52CD5141[S], 17[O], 7[N], 22[C], 4[P],
LYS52O141[O],
LYS52CB6241[S], 15[O], 10[N], 32[C], 4[P],
LYS52C1141[S], 8[O], 1[N], 1[C],
LYS52CA4541[S], 11[O], 5[N], 26[C], 2[P],
LYS52NZ5041[S], 17[O], 7[N], 21[C], 4[P],
LYS52CE5741[S], 17[O], 7[N], 28[C], 4[P],
ILE53O444[O],
ILE53N444[O],
ILE53C141[O],
VAL54CG2845[O], 1[N], 2[P],
VAL54CB141[O],
ILE67CD1141[O],
GLU70OE119412[O], 2[N], 1[C], 4[P],
GLU70CG1146[O], 2[N], 3[P],
GLU70CD2041[S], 12[O], 2[N], 1[C], 4[P],
GLU70CB241[O], 1[N],
GLU70OE23041[S], 15[O], 3[N], 7[C], 4[P],
MET74SD641[O], 1[N], 4[C],
MET74CG141[N],
MET74CE1242[O], 3[N], 7[C],
VAL84C1143[N], 8[C],
VAL84CG14641[S], 4[O], 15[N], 26[C],
VAL84N743[N], 4[C],
VAL84CA2048[N], 12[C],
VAL84CB3941[S], 3[O], 12[N], 23[C],
VAL84CG24541[S], 4[O], 14[N], 26[C],
VAL84O943[N], 6[C],
GLN85CA342[N], 1[C],
GLN85N1044[N], 6[C],
GLN85O1344[N], 9[C],
GLN85C743[N], 4[C],
MET86N141[C],
ILE98CG1141[O],
ILE98CD1745[O], 2[N],
ILE98CG2943[O], 1[N], 5[C],
ILE98C444[C],
ILE98O1541[O], 6[N], 8[C],
ILE98CB542[O], 1[N], 2[C],
ILE99O442[N], 2[C],
ILE99CA341[N], 2[C],
ILE99C1044[N], 6[C],
LEU100N2741[O], 9[N], 17[C],
LEU100CB4841[S], 5[O], 16[N], 26[C],
LEU100CD16641[S], 13[O], 16[N], 34[C], 2[P],
LEU100CG4341[S], 5[O], 13[N], 24[C],
LEU100CA2942[O], 9[N], 18[C],
LEU100C2941[O], 9[N], 19[C],
LEU100O3141[O], 10[N], 20[C],
LEU100CD23041[S], 3[O], 8[N], 18[C],
ASP101CG745[N], 2[C],
ASP101O4641[S], 1[O], 16[N], 28[C],
ASP101CB2141[O], 7[N], 13[C],
ASP101OD1242[N],
ASP101CA2641[O], 8[N], 17[C],
ASP101N2841[O], 9[N], 18[C],
ASP101C3841[O], 13[N], 24[C],
ASP101OD2341[N], 2[C],
LEU102CD15541[O], 17[N], 37[C],
LEU102O3541[O], 11[N], 23[C],
LEU102C4641[O], 14[N], 31[C],
LEU102CG4441[O], 12[N], 31[C],
LEU102N3941[O], 13[N], 25[C],
LEU102CB3941[O], 12[N], 26[C],
LEU102CA4541[O], 14[N], 30[C],
LEU102CD23141[O], 19[C], 11[N],
LEU103CD14641[O], 16[N], 29[C],
LEU103CB5741[O], 17[N], 39[C],
LEU103O6543[O], 18[N], 44[C],
LEU103C5341[O], 17[N], 35[C],
LEU103CG4741[O], 16[N], 30[C],
LEU103N5741[O], 17[N], 39[C],
LEU103CD23541[O], 12[N], 22[C],
LEU103CA5441[O], 17[N], 36[C],
SER104CB2741[O], 7[N], 19[C],
SER104O2541[O], 7[N], 17[C],
SER104N4541[O], 13[N], 31[C],
SER104C2941[O], 9[N], 19[C],
SER104CA4141[O], 27[C], 13[N],
SER104OG1441[O], 3[N], 10[C],
GLY105CA1041[N], 9[C],
GLY105C1843[N], 15[C],
GLY105N2741[O], 8[N], 18[C],
GLY106O2243[O], 6[N], 13[C],
GLY106C3944[O], 10[N], 25[C],
GLY106CA4042[O], 11[N], 27[C],
GLY106N3643[O], 8[N], 25[C],
MET107CE2841[S], 10[O], 4[N], 13[C],
MET107CB2046[O], 4[N], 10[C],
MET107CG39410[O], 8[N], 21[C],
MET107O242[O],
MET107CA1844[O], 4[N], 10[C],
MET107N2244[O], 5[N], 13[C],
MET107SD34411[O], 5[N], 16[C], 2[P],
MET107C644[O], 2[C],
LEU108N644[O], 2[C],
PHE109CB242[O],
ASP110OD2543[O], 2[C],
ASP110CG242[O],
ASP110OD1242[O],
HIS144CE1342[O], 1[N],
HIS144NE2544[O], 1[N],
ASP146CB443[O], 1[N],
ASP146OD1242[O],
ASP146CG845[O], 1[N], 2[P],
ASP146O242[O],
ASP146OD21348[O], 1[N], 4[P],
LYS148NZ745[O], 2[P],
LYS148CD242[O],
LYS148O242[O],
LYS148CG242[O],
LYS148CE846[O], 2[P],
PRO149O844[O], 4[C],
PRO149C342[O], 1[C],
GLU150CG1147[O], 4[C],
GLU150CD242[O],
GLU150C38414[O], 2[N], 20[C], 2[P],
GLU150N945[O], 4[C],
GLU150CB2149[O], 12[C],
GLU150CA1947[O], 12[C],
GLU150OE1242[O],
GLU150O53416[O], 7[N], 26[C], 4[P],
GLU150OE2141[O],
ASN151N29412[O], 15[C], 2[P],
ASN151CG38416[O], 3[N], 15[C], 4[P],
ASN151OD150419[O], 6[N], 21[C], 4[P],
ASN151O2248[O], 3[N], 9[C], 2[P],
ASN151CB30413[O], 1[N], 12[C], 4[P],
ASN151ND227415[O], 1[N], 7[C], 4[P],
ASN151CA44416[O], 5[N], 19[C], 4[P],
ASN151C28410[O], 4[N], 12[C], 2[P],
LEU152O844[O], 4[C],
LEU152C944[O], 5[C],
LEU152CA642[O], 4[C],
LEU152N1246[O], 6[C],
LEU153CB6246[O], 17[N], 39[C],
LEU153CD28041[S], 13[O], 17[N], 47[C], 2[P],
LEU153N2444[O], 7[N], 13[C],
LEU153CD18841[S], 15[O], 20[N], 50[C], 2[P],
LEU153CA3244[O], 10[N], 18[C],
LEU153C944[N], 5[C],
LEU153CG8241[S], 14[O], 18[N], 47[C], 2[P],
LEU154O1841[O], 8[N], 9[C],
LEU154N642[C], 4[N],
SER163C141[O],
SER163CA141[N],
SER163O741[O], 3[N], 3[C],
ASN165OD1343[C],
ASN165ND2141[C],
CYS172SG242[N],
CYS172O642[N], 4[C],
CYS172CB643[N], 3[C],
LEU173C441[O], 1[N], 2[C],
LEU173O941[O], 4[N], 4[C],
ALA174CA5041[S], 10[O], 8[N], 29[C], 2[P],
ALA174CB7741[S], 18[O], 15[N], 40[C], 3[P],
ALA174N2645[O], 6[N], 13[C], 2[P],
ALA174O31412[O], 5[N], 10[C], 4[P],
ALA174C4641[S], 14[O], 6[N], 21[C], 4[P],
ASP175CG4841[S], 18[O], 5[N], 20[C], 4[P],
ASP175O21411[O], 3[N], 3[C], 4[P],
ASP175OD14341[S], 17[O], 3[N], 18[C], 4[P],
ASP175N5841[S], 17[O], 9[N], 27[C], 4[P],
ASP175CB5441[S], 19[O], 7[N], 23[C], 4[P],
ASP175OD25241[S], 19[O], 3[N], 25[C], 4[P],
ASP175CA4941[S], 17[O], 6[N], 21[C], 4[P],
ASP175C2841[S], 14[O], 3[N], 6[C], 4[P],
PHE176O241[O], 1[N],
PHE176CE1342[O], 1[N],
PHE176CG342[O], 1[N],
PHE176CD1442[O], 1[N], 1[C],
PHE176C1346[O], 2[N], 1[C], 4[P],
PHE176CA1245[O], 2[N], 1[C], 4[P],
PHE176CD2141[C],
PHE176N2541[S], 12[O], 3[N], 5[C], 4[P],
PHE176CB543[O], 2[N],
GLY177O341[O], 1[N], 1[P],
GLY177C643[O], 1[N], 2[P],
GLY177CA18411[O], 2[N], 1[C], 4[P],
GLY177N19411[O], 2[N], 2[C], 4[P],
LEU178CB241[O], 1[N],
LEU178CA241[O], 1[N],
LEU178CG241[O], 1[N],
LEU178CD1141[N],
LEU178N441[O], 1[N], 2[P],
LEU178CD2141[N],
Total = 274



Download csv file of statistical distribution of contacts