Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: AMP_B_6(3QFO) / Model_17(3QFO/B) = [5.9]	Download	693.47	9.31	MDMTKIALLSDIHGNTTALEAVLADARQLGVDEYWLLGDILMPGTGRRRILDLLDQLPITARVLGNWEDSLWHGVRKELDSTRPSQRYLLRQCQYVLEEISLEEIEVLHNQPLQIHRQFGDLTVGISHHLPDKNWGRELIHTGKQEEFDRLVTHPPCDIAVYGHIHQQLLRYGTGGQLIVNPGSIGQPFFLDAQLRKDLRAQYMILEFDDKGLVDMDFRRVDYDVAAELQLAKDLRLPYFEVYYESLVNGIHHTHHQEFLRELAQKEGCDRELDDWLKSGND
Consensus [pKd Mean = 5.90]	-	693 (s=0)	9 (s=0)	MDMTKIALLSDIHGNTTALEAVLADARQLGVDEYWLLGDILMPGTGRRRILDLLDQLPITARVLGNWEDSLWHGVRKELDSTRPSQRYLLRQCQYVLEEISLEEIEVLHNQPLQIHRQFGDLTVGISHHLPDKNWGRELIHTGKQEEFDRLVTHPPCDIAVYGHIHQQLLRYGTGGQLIVNPGSIGQPFFLDAQLRKDLRAQYMILEFDDKGLVDMDFRRVDYDVAAELQLAKDLRLPYFEVYYESLVNGIHHTHHQEFLRELAQKEGCDRELDDWLKSGND

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	11	OD1	7	1	3[C], 1[P], 3[O],
ASP	11	CG	9	1	3[C], 1[P], 5[O],
ASP	11	OD2	10	1	6[O], 1[P], 3[C],
HIS	13	CE1	9	1	3[C], 5[O], 1[P],
HIS	13	CG	7	1	1[C], 1[P], 5[O],
HIS	13	CD2	9	1	3[C], 1[P], 5[O],
HIS	13	ND1	8	1	5[O], 1[P], 2[C],
HIS	13	NE2	10	1	3[C], 1[P], 6[O],
ASP	39	CG	6	1	1[C], 4[O], 1[P],
ASP	39	OD1	6	1	1[P], 4[O], 1[C],
ASP	39	OD2	10	1	6[O], 1[P], 3[C],
PRO	43	CD	1	1	1[O],
ASN	66	CG	6	1	4[O], 1[P], 1[C],
ASN	66	OD1	7	1	2[C], 4[O], 1[P],
ASN	66	ND2	8	1	2[C], 1[P], 5[O],
TRP	67	CD1	7	1	4[O], 1[P], 2[C],
TRP	67	CZ3	4	1	1[P], 3[O],
TRP	67	CG	6	1	1[C], 4[O], 1[P],
TRP	67	CZ2	9	1	3[C], 5[O], 1[P],
TRP	67	CE2	8	1	2[C], 5[O], 1[P],
TRP	67	NE1	10	1	6[O], 1[P], 3[C],
TRP	67	CD2	6	1	1[P], 4[O], 1[C],
TRP	67	CE3	4	1	3[O], 1[P],
SER	70	OG	2	1	2[O],
LEU	89	CD1	1	1	1[O],
HIS	128	NE2	7	1	4[O], 1[P], 2[C],
HIS	128	CG	4	1	3[O], 1[P],
HIS	128	ND1	4	1	1[P], 3[O],
HIS	128	CD2	6	1	1[C], 1[P], 4[O],
HIS	128	CE1	6	1	4[O], 1[P], 1[C],
HIS	129	CG	1	1	1[O],
HIS	129	ND1	1	1	1[O],
ASN	134	OD1	1	1	1[O],
ASN	134	CG	1	1	1[O],
TRP	135	CG	1	1	1[O],
ARG	137	CZ	23	1	10[C], 5[N], 1[P], 7[O],
ARG	137	CD	19	1	4[O], 5[N], 10[C],
ARG	137	CG	14	1	5[N], 2[O], 7[C],
ARG	137	NE	21	1	10[C], 5[N], 1[P], 5[O],
ILE	140	CG1	10	1	5[C], 5[N],
ILE	140	CD1	10	1	5[N], 5[C],
ILE	140	CG2	16	1	10[C], 1[O], 5[N],
HIS	141	NE2	6	1	3[N], 3[C],
HIS	141	CE1	10	1	5[N], 5[C],
HIS	141	CG	8	1	3[N], 5[C],
HIS	141	ND1	10	1	5[N], 5[C],
HIS	141	CD2	5	1	3[N], 2[C],
THR	142	OG1	3	1	1[C], 2[N],
THR	142	CG2	2	1	1[N], 1[C],
HIS	164	CG	13	1	1[P], 5[O], 2[N], 5[C],
HIS	164	CD2	13	1	5[C], 5[O], 1[P], 2[N],
HIS	164	CE1	13	1	6[C], 1[N], 5[O], 1[P],
HIS	164	ND1	13	1	5[C], 1[P], 6[O], 1[N],
HIS	164	NE2	13	1	5[O], 1[P], 2[N], 5[C],
ILE	165	CG2	16	1	4[N], 3[O], 9[C],
ILE	165	CG1	14	1	2[O], 3[N], 9[C],
ILE	165	CD1	6	1	3[N], 3[C],
HIS	166	ND1	16	1	7[O], 1[P], 2[N], 6[C],
HIS	166	CG	18	1	8[C], 2[N], 1[P], 7[O],
HIS	166	CD2	17	1	7[C], 2[N], 7[O], 1[P],
HIS	166	NE2	15	1	1[N], 7[O], 1[P], 6[C],
HIS	166	CE1	15	1	7[O], 1[P], 1[N], 6[C],
GLN	167	CD	10	1	5[N], 5[C],
GLN	167	CG	11	1	4[N], 7[C],
GLN	167	OE1	12	1	7[C], 5[N],
GLN	167	NE2	8	1	4[N], 4[C],
SER	184	OG	4	1	2[O], 2[C],
GLN	187	CG	5	1	3[C], 2[O],
GLN	187	CD	3	1	1[C], 2[O],
GLN	187	OE1	4	1	3[O], 1[C],
GLN	187	NE2	1	1	1[O],
PHE	189	CE1	18	1	10[C], 3[O], 5[N],
PHE	189	CD1	18	1	10[C], 3[O], 5[N],
PHE	189	CD2	18	1	3[O], 5[N], 10[C],
PHE	189	CE2	18	1	5[N], 3[O], 10[C],
PHE	189	CZ	18	1	3[O], 5[N], 10[C],
PHE	189	CG	18	1	10[C], 3[O], 5[N],
LEU	191	CD2	10	1	5[C], 5[N],
LEU	191	CG	10	1	5[C], 5[N],
LEU	191	CD1	10	1	5[C], 5[N],
HIS	252	CD2	7	1	4[C], 3[O],
HIS	252	NE2	8	1	5[C], 3[O],
HIS	252	ND1	19	1	9[C], 6[O], 1[P], 3[N],
HIS	252	CG	12	1	3[O], 2[N], 7[C],
HIS	252	CE1	14	1	2[N], 5[O], 7[C],
Total = 85


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