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] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: CIT_D_4(1FQ0) / Model_11(1FQ0/A) = [4.4] Download521.7820.76MEKMKKIDILSRLKNAGVIAVVRGKSKEEALNACHAIIKGGLTGIELTFTVPQADQVIKELLSFYKDQPEIVIGAGTVLDAVTARLAILAGAEYIVSPSFDQETAEMCNLYQIPYLPGCMTITEIKTALKSGVDIVKLFPGSAYGPSIISAFKAPMPQVNIMPTGGVSLDNMKEWFDAGVVTVGVGGNLLAPAATGDFDKVTEVAQQYAAKMKEIKR
Complex: PYR_B_4(3VCR) / Model_26(3VCR/B) = [3.9] Download305.9522.83MEKMKKIDILSRLKNAGVIAVVRGKSKEEALNACHAIIKGGLTGIELTFTVPQADQVIKELLSFYKDQPEIVIGAGTVLDAVTARLAILAGAEYIVSPSFDQETAEMCNLYQIPYLPGCMTITEIKTALKSGVDIVKLFPGSAYGPSIISAFKAPMPQVNIMPTGGVSLDNMKEWFDAGVVTVGVGGNLLAPAATGDFDKVTEVAQQYAAKMKEIKR
Consensus
[pKd Mean = 4.15]		-413
(s=107)		21
(s=1)		MEKMKKIDILSRLKNAGVIAVVRGKSKEEALNACHAIIKGGLTGIELTFTVPQADQVIKELLSFYKDQPEIVIGAGTVLDAVTARLAILAGAEYIVSPSFDQETAEMCNLYQIPYLPGCMTITEIKTALKSGVDIVKLFPGSAYGPSIISAFKAPMPQVNIMPTGGVSLDNMKEWFDAGVVTVGVGGNLLAPAATGDFDKVTEVAQQYAAKMKEIKR



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]
GLU46CD1929[C], 10[O],
GLU46CG19210[O], 9[C],
GLU46OE119210[O], 9[C],
GLU46OE21929[C], 10[O],
THR48CG219210[O], 9[C],
THR48OG11527[C], 8[O],
THR50OG1624[O], 2[C],
THR50CG2924[C], 5[O],
GLN53OE1321[C], 2[O],
GLN53CD523[O], 2[C],
GLN53NE2623[O], 3[C],
GLN53CG523[O], 2[C],
THR77CG21829[C], 9[O],
THR77OG11929[C], 10[O],
VAL78CG2422[O], 2[C],
VAL78CG1121[O],
LEU79CD1323[O],
LEU79CG624[O], 2[C],
LEU79CD2824[C], 4[O],
ILE95CG2121[O],
VAL96CG21427[C], 7[O],
VAL96CG11829[C], 9[O],
SER97OG725[C], 2[O],
PRO98CG19210[O], 9[C],
PRO98CD1829[O], 9[C],
LEU116CD2121[C],
LEU116CG121[C],
LYS137CG1328[C], 5[O],
LYS137NZ1829[C], 9[O],
LYS137CD1225[O], 7[C],
LYS137CE1527[O], 8[C],
PHE139CD119210[O], 9[C],
PHE139CD219210[O], 9[C],
PHE139CZ19210[O], 9[C],
PHE139CE21929[C], 10[O],
PHE139CG19210[O], 9[C],
PHE139CE11929[C], 10[O],
PRO140CD121[O],
PRO140CG221[O], 1[C],
TYR144CE2121[O],
MET162CE121[O],
THR164CG21929[C], 10[O],
THR164OG11728[O], 9[C],
ASN188ND2724[O], 3[C],
ASN188OD11125[C], 6[O],
ASN188CG724[O], 3[C],
Total = 46



Download csv file of statistical distribution of contacts