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] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: NAP_B_6(1NVT) / Model_32(1NVT/B) = [6.4] Download1714.1034.29MISGQTKLAGLFADPASHSLSPLMHNTAFEANNIDAVYLAFQVNPMNLKQAVESIRTFDMLGVNLSMPNKTAVIPYLDEVSQEAQLIGAVNTIVHEKGRLIGYNTDGAGFMQSVQEAGISIKKKKMTLLGAGGAAKAVTVQAALDGAEEIVVYKRNNQTFAQVKETFEQLSYRTSCKIKVRDFADTHQLRKDLKESCLLVNATDIGMGKKINQSPLLDISMMHENLAVFDLIYAPRETRLLKEAKKVGAKGYNGLGMLIYQGAIAFELWTKEKMPIHVIEKLFD
Complex: SKM_A_6(3TNL) / Model_40(3TNL/A) = [3.2] Download613.7245.32MISGQTKLAGLFADPASHSLSPLMHNTAFEANNIDAVYLAFQVNPMNLKQAVESIRTFDMLGVNLSMPNKTAVIPYLDEVSQEAQLIGAVNTIVHEKGRLIGYNTDGAGFMQSVQEAGISIKKKKMTLLGAGGAAKAVTVQAALDGAEEIVVYKRNNQTFAQVKETFEQLSYRTSCKIKVRDFADTHQLRKDLKESCLLVNATDIGMGKKINQSPLLDISMMHENLAVFDLIYAPRETRLLKEAKKVGAKGYNGLGMLIYQGAIAFELWTKEKMPIHVIEKLFD
Consensus
[pKd Mean = 4.80]		-1163
(s=550)		39
(s=5)		MISGQTKLAGLFADPASHSLSPLMHNTAFEANNIDAVYLAFQVNPMNLKQAVESIRTFDMLGVNLSMPNKTAVIPYLDEVSQEAQLIGAVNTIVHEKGRLIGYNTDGAGFMQSVQEAGISIKKKKMTLLGAGGAAKAVTVQAALDGAEEIVVYKRNNQTFAQVKETFEQLSYRTSCKIKVRDFADTHQLRKDLKESCLLVNATDIGMGKKINQSPLLDISMMHENLAVFDLIYAPRETRLLKEAKKVGAKGYNGLGMLIYQGAIAFELWTKEKMPIHVIEKLFD



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]
LEU11CG1023[O], 7[C],
LEU11CD11227[C], 5[O],
LEU11CD21023[O], 7[C],
SER19OG1023[O], 7[C],
LEU20CG321[C], 2[O],
SER21OG1225[O], 7[C],
PRO22CD522[O], 3[C],
PRO22CG221[O], 1[C],
MET24CE926[C], 3[O],
HIS25CE1221[C], 1[O],
HIS25CD2422[C], 2[O],
HIS25NE2523[C], 2[O],
TYR38CD1121[O],
TYR38CZ624[C], 2[O],
TYR38CE1624[C], 2[O],
TYR38CE2422[C], 2[O],
ASN64ND21124[O], 7[C],
ASN64OD11124[O], 7[C],
ASN64CG1124[O], 7[C],
LEU65CG221[O], 1[C],
SER66OG1525[O], 10[C],
MET67CE23211[O], 2[P], 1[N], 9[C],
MET67SD2322[P], 1[N], 9[C], 11[O],
MET67CG21210[O], 2[P], 1[N], 8[C],
LYS70CE26210[O], 13[C], 1[N], 2[P],
LYS70CD1929[C], 2[P], 8[O],
LYS70CG1521[P], 7[C], 7[O],
LYS70NZ29210[O], 17[C], 1[N], 1[P],
THR71CG2121[O],
ASN91ND21424[O], 10[C],
ASN91CG1123[O], 8[C],
ASN91OD1723[O], 4[C],
THR92CG2121[O],
THR92OG1522[O], 3[C],
ASN104CG121[O],
ASN104ND2121[O],
ASN104OD1121[O],
THR105CG2222[O],
THR105OG1723[O], 4[C],
ASP106OD222214[C], 2[N], 6[O],
ASP106OD12227[O], 13[C], 1[N], 1[P],
ASP106CG2126[O], 13[C], 2[N],
PHE110CD1422[C], 1[N], 1[O],
PHE110CG121[O],
SER113OG321[O], 1[C], 1[N],
LYS136CD222[O],
LYS136CG222[O],
LYS136NZ121[O],
LYS136CE323[O],
VAL138CG2823[O], 5[C],
VAL152CG1121[O],
LYS154CE1225[C], 1[P], 6[O],
LYS154CD1727[O], 2[N], 1[P], 7[C],
LYS154NZ1226[O], 5[C], 1[P],
LYS154CG1929[C], 1[P], 2[N], 7[O],
ARG155CG2126[O], 5[N], 1[P], 9[C],
ARG155CD2225[N], 1[P], 10[C], 6[O],
ARG155CZ2226[O], 5[N], 1[P], 10[C],
ARG155NE2226[O], 10[C], 1[P], 5[N],
ASN156ND21627[C], 1[P], 2[N], 6[O],
ASN156OD1824[O], 1[N], 1[P], 2[C],
ASN156CG1224[C], 1[P], 2[N], 5[O],
GLN158OE1322[O], 1[P],
GLN158CD421[P], 3[O],
GLN158CG624[O], 1[C], 1[P],
GLN158NE2222[O],
THR159CG2721[P], 2[C], 4[O],
THR159OG1121[O],
LEU189CD11322[O], 4[N], 1[P], 6[C],
LEU189CD21423[O], 3[N], 1[P], 7[C],
LEU189CG1023[N], 5[C], 2[O],
ASN201OD1522[O], 3[C],
ASN201ND21226[C], 2[N], 4[O],
ASN201CG522[O], 3[C],
THR203CG233212[O], 13[C], 5[N], 3[P],
THR203OG12425[N], 13[C], 6[O],
ASP204OD12921[P], 5[N], 14[C], 9[O],
ASP204OD226214[C], 5[N], 1[P], 6[O],
ASP204CG28214[C], 5[N], 2[P], 7[O],
ILE205CG11628[C], 5[N], 3[O],
ILE205CG21025[N], 5[C],
ILE205CD11422[O], 7[C], 5[N],
MET207CG723[O], 4[C],
MET207SD1325[O], 1[N], 7[C],
MET207CE17211[C], 2[N], 4[O],
LYS210CD121[N],
LYS210NZ121[N],
GLN213NE2523[N], 2[C],
GLN213CG121[N],
GLN213CD523[N], 2[C],
GLN213OE1724[C], 3[N],
LEU216CG1025[C], 5[N],
LEU216CD21322[O], 6[C], 5[N],
LEU216CD11322[O], 6[C], 5[N],
ASP230CG221[C], 1[O],
ASP230OD2121[O],
ASP230OD11023[O], 6[C], 1[N],
LEU231CD121211[C], 2[N], 1[P], 7[O],
LEU231CG1922[N], 11[C], 6[O],
LEU231CD21322[N], 9[C], 2[O],
ILE232CG21022[N], 5[C], 3[O],
ILE232CG11422[N], 8[C], 4[O],
ILE232CD11023[O], 6[C], 1[N],
TYR233CE11323[O], 8[C], 2[N],
TYR233CD216210[C], 2[N], 4[O],
TYR233CD1722[O], 3[C], 2[N],
TYR233CE22327[O], 2[N], 14[C],
TYR233CZ2126[O], 13[C], 2[N],
TYR233CG1026[C], 2[N], 2[O],
TYR252CE2121[N],
ASN253OD1121[N],
LEU255CD1121[N],
MET257CE17210[C], 2[N], 5[O],
MET257SD1322[N], 9[C], 2[O],
MET257CG1429[C], 2[N], 3[O],
LEU258CD121213[C], 2[N], 6[O],
LEU258CG1624[O], 1[N], 11[C],
LEU258CD21421[N], 10[C], 3[O],
GLN261CG1925[O], 13[C], 1[N],
GLN261NE21926[O], 1[N], 12[C],
GLN261CD19212[C], 1[N], 6[O],
GLN261OE117211[C], 6[O],
TRP269CZ3121[O],
TRP269CZ2121[O],
Total = 124



Download csv file of statistical distribution of contacts