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: FNR_B_5(3U7R) / Model_101(3U7R/B) = [8.4] Download1244.216.06MTKKIGFFIGSLRKDSYNKKVAEAFAKLLPEGYESVFVKIDDLPFYNEDLETPEQAPAEWTRFREEVRGLDGVVFVTPEYNRSVPAVLKNALDVGSRPYGHSVWDHKPGLVVTASPGGIGGFGANHHLRQSLVFLNVPTLQQPEAYIGNVANLIDENGNIVEGTLSFFQTILDAYLDFSNKLTE
Complex: FMN_D_12(3S2Y) / Model_21(3S2Y/D) = [8.1] Download1443.1610.00MTKKIGFFIGSLRKDSYNKKVAEAFAKLLPEGYESVFVKIDDLPFYNEDLETPEQAPAEWTRFREEVRGLDGVVFVTPEYNRSVPAVLKNALDVGSRPYGHSVWDHKPGLVVTASPGGIGGFGANHHLRQSLVFLNVPTLQQPEAYIGNVANLIDENGNIVEGTLSFFQTILDAYLDFSNKLTE
Consensus
[pKd Mean = 8.25]		-1343
(s=99)		8
(s=1)		MTKKIGFFIGSLRKDSYNKKVAEAFAKLLPEGYESVFVKIDDLPFYNEDLETPEQAPAEWTRFREEVRGLDGVVFVTPEYNRSVPAVLKNALDVGSRPYGHSVWDHKPGLVVTASPGGIGGFGANHHLRQSLVFLNVPTLQQPEAYIGNVANLIDENGNIVEGTLSFFQTILDAYLDFSNKLTE



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]
ILE9CG2624[O], 2[P],
SER11OG20212[O], 2[P], 6[C],
ARG13NE26212[O], 2[P], 12[C],
ARG13CZ22212[O], 8[C], 2[P],
ARG13CD23212[O], 9[C], 2[P],
ARG13CG1922[P], 5[C], 12[O],
SER16OG16210[O], 2[P], 4[C],
TYR17CD125214[O], 9[C], 2[P],
TYR17CG2428[C], 2[P], 14[O],
TYR17CE124214[O], 2[P], 8[C],
TYR17CE21328[O], 2[P], 3[C],
TYR17CD21826[C], 2[P], 10[O],
TYR17CZ2026[C], 2[P], 12[O],
ASN18ND224214[O], 8[C], 2[P],
ASN18OD117211[O], 4[C], 2[P],
ASN18CG21212[O], 2[P], 7[C],
LYS19CG524[O], 1[P],
LYS19CE321[P], 2[O],
LYS19CD524[O], 1[P],
LYS19NZ222[O],
LYS20NZ121[O],
LYS20CE222[O],
LYS20CD323[O],
LYS20CG424[O],
VAL21CG2222[O],
VAL76CG1222[O],
THR77OG1222[O],
PRO78CD2227[C], 2[P], 13[O],
PRO78CG4123[N], 14[O], 22[C], 2[P],
GLU79CD3028[N], 6[O], 16[C],
GLU79OE12028[C], 6[O], 6[N],
GLU79OE23026[O], 8[N], 16[C],
GLU79CG34220[C], 6[O], 8[N],
TYR80CE159216[O], 7[N], 2[P], 34[C],
TYR80CE243230[C], 2[P], 4[N], 7[O],
TYR80CG5228[N], 10[O], 34[C],
TYR80CD239227[C], 4[N], 8[O],
TYR80CZ50214[O], 4[N], 2[P], 30[C],
TYR80CD15922[P], 34[C], 15[O], 8[N],
ASN81OD130222[C], 2[O], 6[N],
ASN81CG30222[C], 6[N], 2[O],
ASN81ND23122[O], 6[N], 23[C],
ARG82CD1423[O], 4[N], 7[C],
ARG82CZ1225[C], 3[O], 4[N],
ARG82CG19210[C], 5[N], 4[O],
ARG82NE1223[O], 3[N], 6[C],
PRO85CG823[O], 5[C],
THR113OG1622[C], 1[P], 3[O],
SER115OG43223[C], 8[N], 12[O],
PRO116CG3822[P], 19[C], 5[N], 12[O],
PRO116CD45221[C], 2[P], 16[O], 6[N],
ILE119CG1622[C], 2[O], 2[N],
ILE119CD1622[C], 3[O], 1[N],
ILE119CG2923[C], 3[O], 3[N],
ASN149CG222[O],
ASN149ND2323[O],
ASN149OD1121[O],
VAL150CG2624[O], 1[P], 1[C],
VAL150CG11126[O], 4[C], 1[P],
ILE154CD1421[P], 3[O],
Total = 60



Download csv file of statistical distribution of contacts