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] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: S7M_A_6(5A1G) / Model_53(5A1G/A) = [5.0] Download1439.303.47MSERKLFTSESVSEGHPDKIADQISDAILDAILAKDPEAHVAAETAVYTGSVHVFGEISTNAYVDINRVVRDTIAEIGYTNTEYGFSAETVGVHPSLVEQSPDIAQGVNEALEVRGNADQDPLDLIGAGDQGLMFGFAVDETEELMPLPIALSHKLVRRLAELRKSGEISYLRPDAKSQVTVEYDENDRPVRVDTVVISTQHDPEATNEQIHQDVIDKVIKEVIPSSYLDDKTKFFINPTGRFVIGGPQGDSGLTGRKIIVDTYGGYSRHGGGAFSGKDATKVDRSASYAARYIAKNIVAAGLAKKAEVQLAYAIGVAQPVSVRIDTFGTGTVAESQLEKAARQIFDLRPAGIIQMLDLKRPIYRQTSAYGHMGRTDIDLPWERLDKVDALKEAVK
Complex: AMP_B_3(5T8T) / Model_30(5T8T/B) = [4.7] Download1101.385.91MSERKLFTSESVSEGHPDKIADQISDAILDAILAKDPEAHVAAETAVYTGSVHVFGEISTNAYVDINRVVRDTIAEIGYTNTEYGFSAETVGVHPSLVEQSPDIAQGVNEALEVRGNADQDPLDLIGAGDQGLMFGFAVDETEELMPLPIALSHKLVRRLAELRKSGEISYLRPDAKSQVTVEYDENDRPVRVDTVVISTQHDPEATNEQIHQDVIDKVIKEVIPSSYLDDKTKFFINPTGRFVIGGPQGDSGLTGRKIIVDTYGGYSRHGGGAFSGKDATKVDRSASYAARYIAKNIVAAGLAKKAEVQLAYAIGVAQPVSVRIDTFGTGTVAESQLEKAARQIFDLRPAGIIQMLDLKRPIYRQTSAYGHMGRTDIDLPWERLDKVDALKEAVK
Complex: PPK_A_4(5A1G) / Model_53(5A1G/A) = [3.5] Download517.93-0.60MSERKLFTSESVSEGHPDKIADQISDAILDAILAKDPEAHVAAETAVYTGSVHVFGEISTNAYVDINRVVRDTIAEIGYTNTEYGFSAETVGVHPSLVEQSPDIAQGVNEALEVRGNADQDPLDLIGAGDQGLMFGFAVDETEELMPLPIALSHKLVRRLAELRKSGEISYLRPDAKSQVTVEYDENDRPVRVDTVVISTQHDPEATNEQIHQDVIDKVIKEVIPSSYLDDKTKFFINPTGRFVIGGPQGDSGLTGRKIIVDTYGGYSRHGGGAFSGKDATKVDRSASYAARYIAKNIVAAGLAKKAEVQLAYAIGVAQPVSVRIDTFGTGTVAESQLEKAARQIFDLRPAGIIQMLDLKRPIYRQTSAYGHMGRTDIDLPWERLDKVDALKEAVK
Complex: 3PO_B_11(5T8S) / Model_31(5T8S/B) = [3.5] Download537.57-0.82MSERKLFTSESVSEGHPDKIADQISDAILDAILAKDPEAHVAAETAVYTGSVHVFGEISTNAYVDINRVVRDTIAEIGYTNTEYGFSAETVGVHPSLVEQSPDIAQGVNEALEVRGNADQDPLDLIGAGDQGLMFGFAVDETEELMPLPIALSHKLVRRLAELRKSGEISYLRPDAKSQVTVEYDENDRPVRVDTVVISTQHDPEATNEQIHQDVIDKVIKEVIPSSYLDDKTKFFINPTGRFVIGGPQGDSGLTGRKIIVDTYGGYSRHGGGAFSGKDATKVDRSASYAARYIAKNIVAAGLAKKAEVQLAYAIGVAQPVSVRIDTFGTGTVAESQLEKAARQIFDLRPAGIIQMLDLKRPIYRQTSAYGHMGRTDIDLPWERLDKVDALKEAVK
Complex: PPK_A_5(5A19) / Model_54(5A19/A) = [3.4] Download192.67-3.09MSERKLFTSESVSEGHPDKIADQISDAILDAILAKDPEAHVAAETAVYTGSVHVFGEISTNAYVDINRVVRDTIAEIGYTNTEYGFSAETVGVHPSLVEQSPDIAQGVNEALEVRGNADQDPLDLIGAGDQGLMFGFAVDETEELMPLPIALSHKLVRRLAELRKSGEISYLRPDAKSQVTVEYDENDRPVRVDTVVISTQHDPEATNEQIHQDVIDKVIKEVIPSSYLDDKTKFFINPTGRFVIGGPQGDSGLTGRKIIVDTYGGYSRHGGGAFSGKDATKVDRSASYAARYIAKNIVAAGLAKKAEVQLAYAIGVAQPVSVRIDTFGTGTVAESQLEKAARQIFDLRPAGIIQMLDLKRPIYRQTSAYGHMGRTDIDLPWERLDKVDALKEAVK
Consensus
[pKd Mean = 4.02]		-757
(s=448)		0
(s=3)		MSERKLFTSESVSEGHPDKIADQISDAILDAILAKDPEAHVAAETAVYTGSVHVFGEISTNAYVDINRVVRDTIAEIGYTNTEYGFSAETVGVHPSLVEQSPDIAQGVNEALEVRGNADQDPLDLIGAGDQGLMFGFAVDETEELMPLPIALSHKLVRRLAELRKSGEISYLRPDAKSQVTVEYDENDRPVRVDTVVISTQHDPEATNEQIHQDVIDKVIKEVIPSSYLDDKTKFFINPTGRFVIGGPQGDSGLTGRKIIVDTYGGYSRHGGGAFSGKDATKVDRSASYAARYIAKNIVAAGLAKKAEVQLAYAIGVAQPVSVRIDTFGTGTVAESQLEKAARQIFDLRPAGIIQMLDLKRPIYRQTSAYGHMGRTDIDLPWERLDKVDALKEAVK



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]
GLU10OE24262[N], 9[P], 31[O],
GLU10CD3261[N], 9[P], 22[O],
GLU10CG1161[P], 1[N], 9[O],
GLU10OE13568[P], 2[N], 23[O], 2[C],
VAL12CG149631[O], 1[N], 7[P], 10[C],
VAL12CG22662[C], 1[N], 5[P], 18[O],
SER13OG462[C], 2[O],
HIS16CE17861[S], 13[C], 13[P], 4[N], 47[O],
HIS16CG56611[C], 3[N], 34[O], 8[P],
HIS16NE28361[S], 5[N], 13[P], 45[O], 19[C],
HIS16CD272617[C], 4[N], 40[O], 10[P], 1[S],
HIS16ND162610[C], 1[N], 38[O], 13[P],
PRO17CG53629[O], 2[N], 8[P], 13[C], 1[S],
PRO17CD5161[S], 2[N], 7[P], 29[O], 12[C],
ASP18OD15362[C], 2[N], 13[P], 36[O],
ASP18CG6166[C], 2[N], 13[P], 40[O],
ASP18OD26366[C], 2[N], 13[P], 42[O],
LYS19CD161[O],
TYR48CD1161[O],
TYR48CE1161[O],
ASP175CG42618[C], 6[N], 2[P], 16[O],
ASP175OD14361[S], 6[N], 16[O], 2[P], 18[C],
ASP175OD251621[C], 8[N], 18[O], 3[P], 1[S],
LYS177NZ85612[P], 6[N], 41[O], 25[C], 1[S],
LYS177CD7461[S], 9[N], 32[O], 9[P], 23[C],
LYS177CG6367[P], 7[N], 28[O], 20[C], 1[S],
LYS177CE8061[S], 6[N], 40[O], 12[P], 21[C],
GLN179OE1161[O],
GLN179NE2262[O],
VAL197CG1161[C],
SER199OG29615[C], 10[N], 4[O],
GLN201CG1569[C], 1[O], 5[N],
GLN201CD462[N], 1[O], 1[C],
GLN201OE1462[C], 2[O],
HIS202NE2564[N], 1[C],
HIS202CD2564[N], 1[C],
ASN238OD11466[N], 8[C],
ASN238ND2864[C], 4[N],
ASN238CG1266[C], 6[N],
PRO239CG664[N], 2[C],
PRO239CD964[C], 5[N],
THR240OG12069[N], 11[C],
THR240CG224613[C], 1[O], 10[N],
ARG242CG563[N], 2[C],
ARG242CD262[N],
ARG242NE161[N],
PHE243CE143621[C], 10[N], 10[O], 1[P], 1[S],
PHE243CD23766[O], 10[N], 1[P], 20[C],
PHE243CD134618[C], 10[N], 6[O],
PHE243CG32617[C], 10[N], 5[O],
PHE243CE24561[S], 21[C], 2[P], 10[N], 11[O],
PHE243CZ4661[S], 10[N], 2[P], 11[O], 22[C],
VAL244CG2161[N],
ILE245CG21066[C], 4[N],
ILE245CD1161[N],
ILE245CG1262[N],
PRO248CD262[O],
GLN249NE2563[O], 2[P],
GLN249CG765[O], 2[P],
GLN249CD563[O], 2[P],
GLN249OE1161[O],
ASP251OD184611[P], 10[N], 39[O], 23[C], 1[S],
ASP251OD294642[O], 12[N], 11[P], 28[C], 1[S],
ASP251CG87628[C], 10[N], 10[P], 38[O], 1[S],
SER252OG1161[P], 1[N], 8[O], 1[C],
LEU254CD11162[P], 9[O],
LEU254CG565[O],
ARG257CD2666[P], 1[N], 19[O],
ARG257CG23617[O], 1[N], 5[P],
ARG257NE4562[N], 32[O], 11[P],
ARG257CZ4462[N], 11[P], 31[O],
LYS258CG42631[O], 2[N], 9[P],
LYS258NZ69646[O], 2[N], 13[P], 8[C],
LYS258CD5062[C], 2[N], 11[P], 35[O],
LYS258CE64643[O], 2[N], 12[P], 7[C],
VAL261CG21068[O], 1[P], 1[N],
Total = 76



Download csv file of statistical distribution of contacts