Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: LYS_C_11(3AAW) / Model_81(3AAW/C) = [3.6]	Download	11170.16	24.83	MALIVQKYGGTSMGTPERILNVARRVKRWHDHGHKVVVVVSAMSGETNRLLALAKAITETPDPREIDQMVSTGEQVTISMLAMALNSIGVEAKSYTGRQVGIKTDSAFTKARIESIDTDVMTNDLDAGRVIVVAGFQGFDANGNTTTLGRGGSDTSGVAIAAALKADECQIYTDVDGVYTTDPRVAPKAKKIDRISFEEMLEMASLGSKVLQIRSVEFAGKYQVPLRVLSSFDNDDDGAFDDEFKENVGTLITTEAEDTMEQPIIAGIAFNRDEAKLTILGVPDEPGIASKILSPVSDANIEVDMIVQNVEEDGTTDFTFTVNRVDLAKAEKILNETAKNIGAREVSTRDDIVKVSIVGVGMRSHAGVASKMFTALADEGINILMISTSEIKVSVIIDEKYLELAVRCLHTAFGLDREHGESSARA
Complex: ASP_B_3(3C20) / Model_34(3C20/B) = [3.1]	Download	12790.18	20.61	MALIVQKYGGTSMGTPERILNVARRVKRWHDHGHKVVVVVSAMSGETNRLLALAKAITETPDPREIDQMVSTGEQVTISMLAMALNSIGVEAKSYTGRQVGIKTDSAFTKARIESIDTDVMTNDLDAGRVIVVAGFQGFDANGNTTTLGRGGSDTSGVAIAAALKADECQIYTDVDGVYTTDPRVAPKAKKIDRISFEEMLEMASLGSKVLQIRSVEFAGKYQVPLRVLSSFDNDDDGAFDDEFKENVGTLITTEAEDTMEQPIIAGIAFNRDEAKLTILGVPDEPGIASKILSPVSDANIEVDMIVQNVEEDGTTDFTFTVNRVDLAKAEKILNETAKNIGAREVSTRDDIVKVSIVGVGMRSHAGVASKMFTALADEGINILMISTSEIKVSVIIDEKYLELAVRCLHTAFGLDREHGESSARA
Consensus [pKd Mean = 3.35]	-	11980 (s=810)	22 (s=2)	MALIVQKYGGTSMGTPERILNVARRVKRWHDHGHKVVVVVSAMSGETNRLLALAKAITETPDPREIDQMVSTGEQVTISMLAMALNSIGVEAKSYTGRQVGIKTDSAFTKARIESIDTDVMTNDLDAGRVIVVAGFQGFDANGNTTTLGRGGSDTSGVAIAAALKADECQIYTDVDGVYTTDPRVAPKAKKIDRISFEEMLEMASLGSKVLQIRSVEFAGKYQVPLRVLSSFDNDDDGAFDDEFKENVGTLITTEAEDTMEQPIIAGIAFNRDEAKLTILGVPDEPGIASKILSPVSDANIEVDMIVQNVEEDGTTDFTFTVNRVDLAKAEKILNETAKNIGAREVSTRDDIVKVSIVGVGMRSHAGVASKMFTALADEGINILMISTSEIKVSVIIDEKYLELAVRCLHTAFGLDREHGESSARA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	7	CD	2	2	2[C],
LYS	7	CE	12	2	2[N], 7[C], 3[O],
LYS	7	NZ	12	2	7[C], 2[N], 3[O],
TYR	8	O	1	2	1[N],
TYR	8	C	1	2	1[N],
GLY	9	C	4	2	1[O], 2[C], 1[N],
GLY	9	N	1	2	1[N],
GLY	9	CA	5	2	1[O], 3[C], 1[N],
GLY	9	O	1	2	1[N],
GLY	10	C	1	2	1[N],
GLY	10	CA	3	2	1[O], 1[C], 1[N],
GLY	10	N	5	2	1[N], 3[C], 1[O],
THR	11	N	1	2	1[N],
VAL	40	C	1	2	1[O],
VAL	40	O	1	2	1[O],
SER	41	CB	16	2	5[O], 10[C], 1[N],
SER	41	OG	17	2	2[N], 10[C], 5[O],
SER	41	N	3	2	2[O], 1[N],
SER	41	CA	11	2	5[C], 1[N], 5[O],
SER	41	C	4	2	3[O], 1[N],
ALA	42	N	6	2	3[O], 1[N], 2[C],
ALA	42	O	3	2	1[N], 2[O],
ALA	42	C	1	2	1[O],
ALA	42	CA	1	2	1[O],
ALA	42	CB	3	2	1[C], 2[O],
SER	44	O	1	2	1[N],
THR	47	N	3	2	1[C], 2[O],
THR	47	OG1	10	2	1[N], 5[C], 4[O],
THR	47	CA	3	2	2[O], 1[C],
THR	47	O	1	2	1[O],
THR	47	C	1	2	1[O],
THR	47	CB	5	2	2[O], 1[N], 2[C],
THR	47	CG2	6	2	3[C], 1[N], 2[O],
ASN	48	N	1	2	1[O],
ASN	48	OD1	1	2	1[O],
VAL	70	CG1	3	2	1[C], 2[O],
GLU	74	OE1	6	2	3[C], 3[O],
GLU	74	CG	4	2	1[C], 3[O],
GLU	74	OE2	11	2	6[O], 1[N], 4[C],
GLU	74	CD	7	2	4[O], 3[C],
PHE	136	CG	8	2	1[N], 4[C], 3[O],
PHE	136	CZ	6	2	2[O], 1[N], 3[C],
PHE	136	CB	8	2	3[O], 4[C], 1[N],
PHE	136	CD2	6	2	2[O], 1[N], 3[C],
PHE	136	CE1	6	2	2[O], 3[C], 1[N],
PHE	136	N	2	2	1[C], 1[O],
PHE	136	CD1	8	2	3[O], 1[N], 4[C],
PHE	136	CA	3	2	2[C], 1[O],
PHE	136	CE2	6	2	2[O], 1[N], 3[C],
GLY	149	C	3	2	1[N], 2[C],
GLY	149	O	5	2	1[O], 3[C], 1[N],
ARG	150	CA	6	2	1[O], 4[C], 1[N],
ARG	150	CG	2	2	1[C], 1[N],
ARG	150	CD	6	2	1[N], 3[C], 2[O],
ARG	150	CZ	6	2	1[N], 2[C], 3[O],
ARG	150	C	6	2	1[O], 1[N], 4[C],
ARG	150	NE	5	2	2[O], 2[C], 1[N],
ARG	150	CB	5	2	1[O], 1[N], 3[C],
ARG	150	O	4	2	1[O], 1[N], 2[C],
ARG	150	N	3	2	2[C], 1[N],
GLY	151	O	7	2	3[O], 3[C], 1[N],
GLY	151	C	7	2	1[N], 3[C], 3[O],
GLY	151	N	9	2	4[O], 1[N], 4[C],
GLY	151	CA	7	2	2[O], 4[C], 1[N],
GLY	152	C	10	2	5[C], 1[N], 4[O],
GLY	152	N	11	2	3[O], 6[C], 2[N],
GLY	152	CA	11	2	3[O], 2[N], 6[C],
GLY	152	O	8	2	3[O], 1[N], 4[C],
SER	153	C	8	2	3[O], 4[C], 1[N],
SER	153	O	2	2	1[O], 1[N],
SER	153	N	13	2	4[O], 7[C], 2[N],
SER	153	CA	11	2	4[O], 6[C], 1[N],
SER	153	CB	12	2	7[C], 1[N], 4[O],
SER	153	OG	17	2	10[C], 2[N], 5[O],
ASP	154	C	1	2	1[N],
ASP	154	CA	4	2	1[N], 2[C], 1[O],
ASP	154	OD1	9	2	6[C], 1[N], 2[O],
ASP	154	OD2	7	2	1[O], 5[C], 1[N],
ASP	154	N	11	2	6[C], 1[N], 4[O],
ASP	154	CG	6	2	1[O], 1[N], 4[C],
ASP	154	CB	5	2	3[C], 1[N], 1[O],
THR	155	N	1	2	1[N],
GLN	212	CD	2	2	1[N], 1[C],
GLN	212	CB	1	2	1[N],
GLN	212	OE1	5	2	1[N], 3[C], 1[O],
GLN	212	CG	1	2	1[N],
GLN	212	NE2	1	2	1[N],
Total = 87


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