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] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: CCU_D_14(3GLB) / Model_29(3GLB/D) = [3.6] Download456.1128.20MELRHLRYFVAVVEEQSFTKAAEKLFIAQPPLSRQIQNLESELGIQLFERGSRPLQTTPAGHFFYQHAVKLLSNAEEIKSMTKRIGLIERSMTIGFVGSLLYGLLPRIIYLFRQQQPHLNIQLMELSTTEQLQALKEGRIDVGFGRLRISDPAVRRILLRKERLVVAAHTSHPIAQRTEGVYLADLIDEKMFMYPTSLKPNFSTQLLNIFAEHSLVPKNMHEIREIQLALGLVAAGEGICIIPASADTIRFPHLNYIPILDNGAVSPIFITARAMDRSEDLQSLFDCIYQVYDLEGIPYQRTVFTLDQNPIDDSNGIDF
Complex: BEZ_A_4(2F8D) / Model_10(2F8D/A) = [3.1] Download489.5625.43MELRHLRYFVAVVEEQSFTKAAEKLFIAQPPLSRQIQNLESELGIQLFERGSRPLQTTPAGHFFYQHAVKLLSNAEEIKSMTKRIGLIERSMTIGFVGSLLYGLLPRIIYLFRQQQPHLNIQLMELSTTEQLQALKEGRIDVGFGRLRISDPAVRRILLRKERLVVAAHTSHPIAQRTEGVYLADLIDEKMFMYPTSLKPNFSTQLLNIFAEHSLVPKNMHEIREIQLALGLVAAGEGICIIPASADTIRFPHLNYIPILDNGAVSPIFITARAMDRSEDLQSLFDCIYQVYDLEGIPYQRTVFTLDQNPIDDSNGIDF
Consensus
[pKd Mean = 3.35]
-472
(s=16)
26
(s=1)
MELRHLRYFVAVVEEQSFTKAAEKLFIAQPPLSRQIQNLESELGIQLFERGSRPLQTTPAGHFFYQHAVKLLSNAEEIKSMTKRIGLIERSMTIGFVGSLLYGLLPRIIYLFRQQQPHLNIQLMELSTTEQLQALKEGRIDVGFGRLRISDPAVRRILLRKERLVVAAHTSHPIAQRTEGVYLADLIDEKMFMYPTSLKPNFSTQLLNIFAEHSLVPKNMHEIREIQLALGLVAAGEGICIIPASADTIRFPHLNYIPILDNGAVSPIFITARAMDRSEDLQSLFDCIYQVYDLEGIPYQRTVFTLDQNPIDDSNGIDF



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]
VAL97C724[C], 3[O],
VAL97N121[O],
VAL97CB1529[C], 6[O],
VAL97CA823[O], 5[C],
VAL97CG21229[C], 3[O],
VAL97O522[C], 3[O],
VAL97CG117211[C], 6[O],
GLY98O322[O], 1[C],
GLY98C523[O], 2[C],
GLY98CA522[C], 3[O],
GLY98N723[O], 4[C],
SER99N723[C], 4[O],
SER99C421[C], 3[O],
SER99OG1228[C], 4[O],
SER99O121[O],
SER99CB824[O], 4[C],
SER99CA723[C], 4[O],
LEU100CG121[O],
LEU100N421[C], 3[O],
SER127C422[O], 2[C],
SER127OG322[O], 1[C],
SER127CA522[O], 3[C],
SER127CB422[O], 2[C],
SER127N321[C], 2[O],
SER127O121[O],
THR128CG2321[O], 2[C],
THR128N522[O], 3[C],
THR128CB523[C], 2[O],
THR128C221[O], 1[C],
THR128OG1622[O], 4[C],
THR128CA422[O], 2[C],
THR129N221[O], 1[C],
THR129OG1121[O],
GLY145C222[C],
GLY145CA121[C],
ARG146CZ522[O], 3[C],
ARG146CG15212[C], 3[O],
ARG146CA11210[C], 1[O],
ARG146C928[C], 1[O],
ARG146NE1224[O], 8[C],
ARG146CD16212[C], 4[O],
ARG146N1029[C], 1[O],
ARG146CB15211[C], 4[O],
ARG146O827[C], 1[O],
LEU147CD2621[O], 5[C],
LEU147N726[C], 1[O],
LEU147CB421[O], 3[C],
LEU147CA323[C],
LEU147CG928[C], 1[O],
LEU147CD1826[C], 2[O],
TYR194CD1624[C], 2[O],
TYR194CG423[C], 1[O],
TYR194C322[C], 1[O],
TYR194CE1622[O], 4[C],
TYR194O321[O], 2[C],
TYR194CZ523[C], 2[O],
TYR194CE2121[O],
PRO195CD923[O], 6[C],
PRO195CB322[C], 1[O],
PRO195CA322[C], 1[O],
PRO195CG926[C], 3[O],
PRO195N322[C], 1[O],
SER197CB121[O],
SER197OG322[O], 1[C],
PRO200O622[O], 4[C],
PRO200C622[O], 4[C],
ASN201CG422[O], 2[C],
ASN201N624[C], 2[O],
ASN201CA1229[C], 3[O],
ASN201ND2121[O],
ASN201O922[O], 7[C],
ASN201C13210[C], 3[O],
ASN201CB923[O], 6[C],
ASN201OD1121[O],
PHE202CG17213[C], 4[O],
PHE202O424[C],
PHE202N1524[O], 11[C],
PHE202CE1625[C], 1[O],
PHE202C827[C], 1[O],
PHE202CA1624[O], 12[C],
PHE202CB18213[C], 5[O],
PHE202CD2827[C], 1[O],
PHE202CZ221[C], 1[O],
PHE202CD11523[O], 12[C],
SER203N121[O],
THR204OG1222[C],
GLN205NE2222[C],
GLN205CB626[C],
GLN205CA222[C],
GLN205N323[C],
GLN205CG525[C],
GLN205OE1525[C],
GLN205CD424[C],
GLU225C121[O],
ILE226CB422[O], 2[C],
ILE226CD1422[C], 2[O],
ILE226N321[O], 2[C],
ILE226CA321[O], 2[C],
ILE226CG2422[C], 2[O],
ILE226CG1321[C], 2[O],
PRO243CG222[O],
PRO243CD121[O],
SER266CB222[C],
SER266OG621[O], 5[C],
PRO267CD121[C],
PHE269CZ121[O],
Total = 106



Download csv file of statistical distribution of contacts