Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: SCA_G_7(1KGT) / Model_2(1KGT/A) = [7.3]	Download	1721.80	31.32	MSQLSTIIEQAFEDCANFTAADCPSEIRQAVEEAIAGLDNGTLRVAEKINGEWVVHQWLKKAVLLSFKLNDNKPIESCDLRFYDKVETKFSGWTEEQFKAAGVRVVPPAVARRGSFQAKNVVLMPSYVNIGAYVDEGTMVDTWATVGSCAQIGKNVHLSGGVGIGGVLEPLQANPTIIEDNCFIGARSEIVEGVIVEEGSVISMGVYIGQSTRIYDRETGEIHYGRVPAGSVVVPGNLPSADGKYSLYAAIIVKKVDAQTRAKTSLNDLLRAD
Complex: COA_D_4(2TDT) / Model_3(2TDT/A) = [7.0]	Download	1639.51	30.74	MSQLSTIIEQAFEDCANFTAADCPSEIRQAVEEAIAGLDNGTLRVAEKINGEWVVHQWLKKAVLLSFKLNDNKPIESCDLRFYDKVETKFSGWTEEQFKAAGVRVVPPAVARRGSFQAKNVVLMPSYVNIGAYVDEGTMVDTWATVGSCAQIGKNVHLSGGVGIGGVLEPLQANPTIIEDNCFIGARSEIVEGVIVEEGSVISMGVYIGQSTRIYDRETGEIHYGRVPAGSVVVPGNLPSADGKYSLYAAIIVKKVDAQTRAKTSLNDLLRAD
Complex: SCO_G_7(1KGQ) / Model_1(1KGQ/A) = [5.7]	Download	1962.99	31.32	MSQLSTIIEQAFEDCANFTAADCPSEIRQAVEEAIAGLDNGTLRVAEKINGEWVVHQWLKKAVLLSFKLNDNKPIESCDLRFYDKVETKFSGWTEEQFKAAGVRVVPPAVARRGSFQAKNVVLMPSYVNIGAYVDEGTMVDTWATVGSCAQIGKNVHLSGGVGIGGVLEPLQANPTIIEDNCFIGARSEIVEGVIVEEGSVISMGVYIGQSTRIYDRETGEIHYGRVPAGSVVVPGNLPSADGKYSLYAAIIVKKVDAQTRAKTSLNDLLRAD
Consensus [pKd Mean = 6.67]	-	1774 (s=137)	31 (s=0)	MSQLSTIIEQAFEDCANFTAADCPSEIRQAVEEAIAGLDNGTLRVAEKINGEWVVHQWLKKAVLLSFKLNDNKPIESCDLRFYDKVETKFSGWTEEQFKAAGVRVVPPAVARRGSFQAKNVVLMPSYVNIGAYVDEGTMVDTWATVGSCAQIGKNVHLSGGVGIGGVLEPLQANPTIIEDNCFIGARSEIVEGVIVEEGSVISMGVYIGQSTRIYDRETGEIHYGRVPAGSVVVPGNLPSADGKYSLYAAIIVKKVDAQTRAKTSLNDLLRAD

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
MET	124	CG	3	3	1[C], 2[O],
MET	124	CE	3	3	2[O], 1[C],
MET	139	SD	2	3	1[O], 1[S],
ASP	141	OD1	22	3	6[O], 2[S], 1[N], 13[C],
ASP	141	OD2	28	3	15[C], 4[N], 2[S], 7[O],
ASP	141	CG	23	3	14[C], 1[N], 2[S], 6[O],
THR	142	OG1	14	3	2[S], 5[O], 7[C],
THR	142	CG2	9	3	5[C], 4[O],
TRP	143	CE2	2	3	2[O],
TRP	143	CG	5	3	2[C], 3[O],
TRP	143	CD2	1	3	1[O],
TRP	143	NE1	5	3	2[C], 3[O],
TRP	143	CD1	6	3	4[O], 2[C],
HIS	157	CE1	20	3	3[O], 2[S], 4[N], 11[C],
HIS	157	CG	16	3	7[C], 2[S], 3[O], 4[N],
HIS	157	CD2	26	3	2[S], 5[O], 4[N], 15[C],
HIS	157	ND1	12	3	2[O], 2[S], 2[N], 6[C],
HIS	157	NE2	28	3	15[C], 2[S], 7[O], 4[N],
SER	159	OG	44	3	12[O], 2[S], 7[N], 23[C],
VAL	162	CG2	7	3	3[O], 2[S], 2[C],
PHE	183	CZ	50	3	7[N], 8[O], 2[S], 33[C],
PHE	183	CG	35	3	23[C], 6[N], 6[O],
PHE	183	CD1	33	3	20[C], 7[N], 1[S], 5[O],
PHE	183	CE1	40	3	2[S], 8[O], 7[N], 23[C],
PHE	183	CE2	49	3	31[C], 7[N], 2[S], 9[O],
PHE	183	CD2	40	3	6[O], 6[N], 28[C],
ILE	184	CG2	1	3	1[O],
ARG	187	CZ	13	3	7[C], 2[S], 4[O],
ARG	187	CG	10	3	3[C], 1[S], 6[O],
ARG	187	NE	13	3	7[C], 4[O], 2[S],
ARG	187	CD	7	3	2[C], 1[S], 4[O],
SER	188	OG	6	3	6[O],
VAL	201	CG1	54	3	25[C], 20[O], 6[N], 3[P],
VAL	201	CG2	27	3	8[O], 1[N], 2[P], 16[C],
ILE	202	CG2	3	3	3[O],
SER	203	OG	83	3	45[C], 16[O], 3[P], 19[N],
MET	204	CE	70	3	15[N], 9[O], 46[C],
MET	204	SD	57	3	32[C], 2[S], 10[O], 13[N],
MET	204	CG	63	3	37[C], 2[S], 9[O], 15[N],
VAL	206	CG2	14	3	3[O], 6[N], 5[C],
ARG	217	CD	22	3	5[C], 14[O], 3[P],
ARG	217	CG	7	3	6[O], 1[P],
ARG	217	NE	32	3	14[C], 15[O], 3[P],
ARG	217	CZ	42	3	15[C], 21[O], 3[N], 3[P],
VAL	232	CG2	41	3	18[O], 6[P], 17[C],
VAL	232	CG1	86	3	6[P], 8[N], 30[O], 42[C],
VAL	234	CG1	100	3	28[O], 6[P], 18[N], 48[C],
VAL	234	CG2	68	3	35[C], 18[O], 15[N],
PRO	235	CD	42	3	15[N], 6[O], 21[C],
PRO	235	CG	26	3	14[N], 12[C],
ILE	251	CG2	3	3	3[O],
VAL	253	CG1	69	3	11[N], 6[P], 23[O], 29[C],
VAL	253	CG2	93	3	36[O], 9[P], 9[N], 39[C],
LYS	254	CG	61	3	2[N], 8[P], 28[O], 23[C],
LYS	254	CE	62	3	27[C], 2[N], 6[P], 27[O],
LYS	254	NZ	62	3	29[C], 27[O], 6[P],
LYS	254	CD	73	3	30[O], 9[P], 6[N], 28[C],
VAL	256	CG2	4	3	4[O],
VAL	256	CG1	3	3	3[O],
ASP	257	OD1	26	3	3[C], 17[O], 6[P],
ASP	257	CG	21	3	15[O], 6[P],
ASP	257	OD2	25	3	16[O], 6[P], 3[C],
GLN	259	NE2	20	3	6[P], 14[O],
GLN	259	CG	22	3	6[P], 16[O],
GLN	259	OE1	30	3	3[C], 6[P], 21[O],
GLN	259	CD	27	3	6[P], 18[O], 3[C],
THR	260	CG2	53	3	3[N], 6[P], 24[O], 20[C],
THR	260	OG1	47	3	6[P], 21[O], 20[C],
LYS	263	CE	59	3	22[C], 6[P], 6[N], 25[O],
LYS	263	CD	63	3	26[C], 26[O], 6[P], 5[N],
LYS	263	NZ	72	3	6[P], 9[N], 27[O], 30[C],
LYS	263	CG	54	3	24[C], 21[O], 3[N], 6[P],
THR	264	OG1	17	3	3[N], 4[O], 10[C],
THR	264	CG2	56	3	18[O], 6[N], 3[P], 29[C],
Total = 74


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