Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: ADK_A_3(1P7M) / Model_4(1P7M/A) = [3.8]	Download	646.97	51.25	MKTQRCGWCSDDPLYIAYHDEEWGKPEHDEARLFEMLCLEGQQAGLSWITVLKKRESYRQHFFNHPIADIAAFTDDFLETKLSDAGLIRHLGKLKAIRDNAIAWQALKAQVDDVSKWLWQFVDAAPQNNDVVDYRKAPAQTELSLKLSKTLKKNGFKFVGPTTCYAFMQAVGMVNDHENNCQFKAS
Consensus [pKd Mean = 3.80]	-	646 (s=0)	51 (s=0)	MKTQRCGWCSDDPLYIAYHDEEWGKPEHDEARLFEMLCLEGQQAGLSWITVLKKRESYRQHFFNHPIADIAAFTDDFLETKLSDAGLIRHLGKLKAIRDNAIAWQALKAQVDDVSKWLWQFVDAAPQNNDVVDYRKAPAQTELSLKLSKTLKKNGFKFVGPTTCYAFMQAVGMVNDHENNCQFKAS

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TRP	8	CG	6	1	3[N], 3[C],
TRP	8	CZ2	11	1	6[C], 5[N],
TRP	8	CA	2	1	1[N], 1[C],
TRP	8	CE2	9	1	6[C], 3[N],
TRP	8	O	1	1	1[C],
TRP	8	C	1	1	1[C],
TRP	8	CE3	10	1	6[C], 4[N],
TRP	8	CD2	9	1	6[C], 3[N],
TRP	8	CD1	5	1	3[C], 2[N],
TRP	8	CZ3	11	1	5[N], 6[C],
TRP	8	N	1	1	1[C],
TRP	8	CB	5	1	3[C], 2[N],
TRP	8	NE1	7	1	4[C], 3[N],
CYS	9	N	1	1	1[C],
ASP	11	OD2	1	1	1[C],
TYR	15	CZ	11	1	5[N], 6[C],
TYR	15	CB	2	1	2[C],
TYR	15	CD2	5	1	2[N], 3[C],
TYR	15	CE2	9	1	6[C], 3[N],
TYR	15	CD1	8	1	5[C], 3[N],
TYR	15	CE1	11	1	6[C], 5[N],
TYR	15	CG	5	1	2[N], 3[C],
TYR	18	CE1	8	1	3[N], 5[C],
TYR	18	CB	4	1	2[C], 2[N],
TYR	18	CZ	11	1	5[N], 6[C],
TYR	18	CA	2	1	1[C], 1[N],
TYR	18	O	2	1	1[N], 1[C],
TYR	18	CD1	6	1	3[N], 3[C],
TYR	18	CG	8	1	3[N], 5[C],
TYR	18	CE2	11	1	6[C], 5[N],
TYR	18	CD2	10	1	5[N], 5[C],
TYR	18	C	2	1	1[C], 1[N],
HIS	19	CA	1	1	1[C],
HIS	19	N	2	1	1[C], 1[N],
GLU	22	O	2	1	2[N],
TRP	23	CZ2	11	1	5[N], 6[C],
TRP	23	CB	2	1	1[N], 1[C],
TRP	23	CE3	9	1	5[C], 4[N],
TRP	23	NE1	8	1	5[C], 3[N],
TRP	23	CG	6	1	3[N], 3[C],
TRP	23	CD1	5	1	3[N], 2[C],
TRP	23	C	1	1	1[N],
TRP	23	CD2	8	1	3[N], 5[C],
TRP	23	CE2	10	1	5[N], 5[C],
TRP	23	CZ3	11	1	5[N], 6[C],
TRP	23	CA	3	1	2[N], 1[C],
MET	36	SD	3	1	1[C], 2[N],
MET	36	O	1	1	1[N],
MET	36	CB	1	1	1[N],
MET	36	CE	3	1	1[C], 2[N],
MET	36	CA	1	1	1[N],
MET	36	CG	3	1	1[C], 2[N],
MET	36	C	1	1	1[N],
LEU	39	C	2	1	2[N],
LEU	39	O	4	1	2[C], 2[N],
LEU	39	CB	1	1	1[N],
GLU	40	O	6	1	3[N], 3[C],
GLU	40	CG	8	1	4[C], 4[N],
GLU	40	CD	10	1	5[N], 5[C],
GLU	40	CB	7	1	3[N], 4[C],
GLU	40	OE1	11	1	6[C], 5[N],
GLU	40	N	5	1	2[N], 3[C],
GLU	40	OE2	11	1	6[C], 5[N],
GLU	40	C	5	1	2[N], 3[C],
GLU	40	CA	8	1	4[N], 4[C],
GLY	41	N	1	1	1[N],
GLN	43	O	3	1	1[C], 2[N],
GLN	43	OE1	8	1	4[N], 4[C],
GLN	43	CD	9	1	4[C], 5[N],
GLN	43	CA	5	1	3[C], 2[N],
GLN	43	NE2	7	1	3[N], 4[C],
GLN	43	CG	11	1	5[N], 6[C],
GLN	43	C	3	1	2[N], 1[C],
GLN	43	N	3	1	2[N], 1[C],
GLN	43	CB	9	1	5[N], 4[C],
ALA	44	N	2	1	1[C], 1[N],
LEU	46	C	2	1	1[C], 1[N],
LEU	46	O	3	1	1[C], 2[N],
SER	47	O	5	1	3[C], 2[N],
SER	47	CB	1	1	1[N],
SER	47	N	2	1	1[C], 1[N],
SER	47	C	7	1	3[N], 4[C],
SER	47	CA	4	1	2[C], 2[N],
TRP	48	CD2	11	1	6[C], 5[N],
TRP	48	N	11	1	5[N], 6[C],
TRP	48	O	11	1	5[N], 6[C],
TRP	48	CZ2	11	1	6[C], 5[N],
TRP	48	CG	11	1	5[N], 6[C],
TRP	48	NE1	11	1	5[N], 6[C],
TRP	48	CB	11	1	5[N], 6[C],
TRP	48	CD1	11	1	6[C], 5[N],
TRP	48	CE2	11	1	5[N], 6[C],
TRP	48	CE3	11	1	5[N], 6[C],
TRP	48	CZ3	11	1	5[N], 6[C],
TRP	48	C	11	1	5[N], 6[C],
TRP	48	CA	11	1	6[C], 5[N],
ILE	49	N	10	1	4[N], 6[C],
ILE	49	CA	4	1	2[N], 2[C],
ILE	49	CG1	2	1	1[C], 1[N],
ILE	49	CB	1	1	1[C],
LEU	52	CD1	3	1	1[N], 2[C],
ARG	55	CZ	3	1	1[C], 2[N],
THR	162	C	4	1	2[C], 2[N],
THR	162	CB	3	1	2[N], 1[C],
THR	162	CA	2	1	1[N], 1[C],
THR	162	O	7	1	4[C], 3[N],
THR	162	OG1	2	1	1[N], 1[C],
THR	163	OG1	1	1	1[N],
THR	163	CA	2	1	1[C], 1[N],
THR	163	C	2	1	1[N], 1[C],
THR	163	O	5	1	3[C], 2[N],
THR	163	CB	1	1	1[N],
THR	163	N	2	1	1[C], 1[N],
TYR	165	CE1	11	1	6[C], 5[N],
TYR	165	C	5	1	3[C], 2[N],
TYR	165	CZ	9	1	3[N], 6[C],
TYR	165	O	6	1	3[N], 3[C],
TYR	165	CG	2	1	1[N], 1[C],
TYR	165	CD1	7	1	4[C], 3[N],
ALA	166	C	10	1	5[C], 5[N],
ALA	166	O	11	1	6[C], 5[N],
ALA	166	CB	11	1	6[C], 5[N],
ALA	166	CA	11	1	5[N], 6[C],
ALA	166	N	8	1	4[C], 4[N],
PHE	167	C	5	1	3[N], 2[C],
PHE	167	O	5	1	3[N], 2[C],
PHE	167	CB	3	1	1[C], 2[N],
PHE	167	CG	1	1	1[N],
PHE	167	N	8	1	4[C], 4[N],
PHE	167	CA	6	1	3[N], 3[C],
PHE	167	CD1	1	1	1[N],
MET	168	C	1	1	1[N],
MET	168	N	2	1	1[C], 1[N],
GLN	169	CD	7	1	3[N], 4[C],
GLN	169	CA	6	1	3[N], 3[C],
GLN	169	C	5	1	3[C], 2[N],
GLN	169	CB	11	1	6[C], 5[N],
GLN	169	N	4	1	2[C], 2[N],
GLN	169	OE1	7	1	5[C], 2[N],
GLN	169	O	4	1	2[C], 2[N],
GLN	169	CG	11	1	5[N], 6[C],
ALA	170	N	8	1	4[C], 4[N],
ALA	170	CA	8	1	4[N], 4[C],
ALA	170	CB	8	1	4[C], 4[N],
ALA	170	C	3	1	2[N], 1[C],
ALA	170	O	3	1	2[N], 1[C],
VAL	171	N	3	1	2[N], 1[C],
VAL	171	CA	1	1	1[N],
VAL	171	CG2	1	1	1[N],
Total = 149


Binding Site Information :		Doc...
Information extracted from the bests complexes created by comparative docking.