Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C4_S1
Complex: TX4_B_5(1SO6) / Model_35(1SO6/B) = [5.0]	Download	551.71	5.25	MKNLRIALISKDWIWKVRKRNKEMTKRIPNLQVALDHSDLQGAIKAAVSVGQEVDIIEAGTVCLLQVGSELAEVLRSLFPDKIIVADTKCADAGGTVAKNNAVRGADWMTCICCATIPTMEAALKAIKTERGERGEIQIELYGDWTFEQAQLWLDAGISQAIYHQSRDALLAGETWGEKDLNKVKKLIDMGFRVSVTGGLDVDTLKLFEGVDVFTFIAGRGITEAADPAGAARAFKDEIKRIWG
Complex: LG6_A_6(1KW1) / Model_5(1KW1/A) = [4.8]	Download	552.89	5.95	MKNLRIALISKDWIWKVRKRNKEMTKRIPNLQVALDHSDLQGAIKAAVSVGQEVDIIEAGTVCLLQVGSELAEVLRSLFPDKIIVADTKCADAGGTVAKNNAVRGADWMTCICCATIPTMEAALKAIKTERGERGEIQIELYGDWTFEQAQLWLDAGISQAIYHQSRDALLAGETWGEKDLNKVKKLIDMGFRVSVTGGLDVDTLKLFEGVDVFTFIAGRGITEAADPAGAARAFKDEIKRIWG
Complex: LX1_B_6(1XBZ) / Model_36(1XBZ/B) = [4.7]	Download	600.08	11.00	MKNLRIALISKDWIWKVRKRNKEMTKRIPNLQVALDHSDLQGAIKAAVSVGQEVDIIEAGTVCLLQVGSELAEVLRSLFPDKIIVADTKCADAGGTVAKNNAVRGADWMTCICCATIPTMEAALKAIKTERGERGEIQIELYGDWTFEQAQLWLDAGISQAIYHQSRDALLAGETWGEKDLNKVKKLIDMGFRVSVTGGLDVDTLKLFEGVDVFTFIAGRGITEAADPAGAARAFKDEIKRIWG
Complex: LXP_A_5(1Q6Q) / Model_8(1Q6Q/A) = [4.7]	Download	676.13	11.67	MKNLRIALISKDWIWKVRKRNKEMTKRIPNLQVALDHSDLQGAIKAAVSVGQEVDIIEAGTVCLLQVGSELAEVLRSLFPDKIIVADTKCADAGGTVAKNNAVRGADWMTCICCATIPTMEAALKAIKTERGERGEIQIELYGDWTFEQAQLWLDAGISQAIYHQSRDALLAGETWGEKDLNKVKKLIDMGFRVSVTGGLDVDTLKLFEGVDVFTFIAGRGITEAADPAGAARAFKDEIKRIWG
Complex: HMS_A_3(1XBX) / Model_16(1XBX/A) = [4.6]	Download	432.87	14.00	MKNLRIALISKDWIWKVRKRNKEMTKRIPNLQVALDHSDLQGAIKAAVSVGQEVDIIEAGTVCLLQVGSELAEVLRSLFPDKIIVADTKCADAGGTVAKNNAVRGADWMTCICCATIPTMEAALKAIKTERGERGEIQIELYGDWTFEQAQLWLDAGISQAIYHQSRDALLAGETWGEKDLNKVKKLIDMGFRVSVTGGLDVDTLKLFEGVDVFTFIAGRGITEAADPAGAARAFKDEIKRIWG
Consensus [pKd Mean = 4.76]	-	562 (s=79)	9 (s=3)	MKNLRIALISKDWIWKVRKRNKEMTKRIPNLQVALDHSDLQGAIKAAVSVGQEVDIIEAGTVCLLQVGSELAEVLRSLFPDKIIVADTKCADAGGTVAKNNAVRGADWMTCICCATIPTMEAALKAIKTERGERGEIQIELYGDWTFEQAQLWLDAGISQAIYHQSRDALLAGETWGEKDLNKVKKLIDMGFRVSVTGGLDVDTLKLFEGVDVFTFIAGRGITEAADPAGAARAFKDEIKRIWG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLN	32	NE2	19	6	9[O], 10[C],
GLN	32	CG	13	6	5[C], 8[O],
GLN	32	CD	12	6	4[C], 8[O],
GLN	32	OE1	14	6	8[C], 6[O],
ASP	36	OD2	83	6	6[P], 30[C], 46[O], 1[N],
ASP	36	CG	83	6	46[O], 6[P], 30[C], 1[N],
ASP	36	OD1	77	6	30[C], 6[P], 40[O], 1[N],
GLU	58	CG	42	6	20[O], 22[C],
GLU	58	OE2	64	6	30[C], 5[P], 28[O], 1[N],
GLU	58	CD	58	6	1[N], 25[O], 2[P], 30[C],
GLU	58	OE1	66	6	31[O], 29[C], 5[P], 1[N],
THR	61	CG2	23	6	12[C], 10[O], 1[N],
THR	61	OG1	43	6	20[O], 22[C], 1[N],
VAL	62	CG1	1	6	1[O],
VAL	62	CG2	34	6	1[N], 15[O], 18[C],
ASP	87	CG	50	6	21[O], 28[C], 1[N],
ASP	87	OD1	42	6	1[N], 22[C], 19[O],
ASP	87	OD2	59	6	1[N], 28[O], 30[C],
LYS	89	NZ	53	6	1[N], 29[C], 23[O],
LYS	89	CD	33	6	1[N], 15[O], 17[C],
LYS	89	CG	22	6	9[O], 12[C], 1[N],
LYS	89	CE	48	6	1[N], 22[O], 25[C],
THR	110	OG1	6	6	6[O],
THR	110	CG2	5	6	5[O],
ILE	112	CD1	3	6	3[O],
GLU	140	OE1	47	6	25[C], 21[O], 1[N],
GLU	140	OE2	44	6	19[O], 24[C], 1[N],
GLU	140	CG	23	6	10[C], 12[O], 1[N],
GLU	140	CD	43	6	1[N], 19[O], 23[C],
TYR	142	CE1	28	6	1[N], 12[O], 15[C],
TYR	142	CZ	25	6	11[O], 13[C], 1[N],
TYR	142	CD1	26	6	1[N], 12[O], 13[C],
TYR	142	CG	18	6	1[N], 8[O], 9[C],
TYR	142	CE2	24	6	1[N], 12[C], 11[O],
TYR	142	CD2	19	6	9[C], 9[O], 1[N],
ILE	162	CG2	35	6	1[N], 21[C], 13[O],
ILE	162	CG1	5	6	5[O],
ILE	162	CD1	11	6	9[O], 2[C],
HIS	164	ND1	67	6	30[C], 2[P], 34[O], 1[N],
HIS	164	CD2	70	6	1[N], 30[C], 4[P], 35[O],
HIS	164	CE1	74	6	1[N], 5[P], 30[C], 38[O],
HIS	164	CG	63	6	30[O], 30[C], 2[P], 1[N],
HIS	164	NE2	76	6	40[O], 30[C], 5[P], 1[N],
SER	166	OG	11	6	1[N], 5[C], 5[O],
ARG	167	CZ	81	6	1[N], 44[O], 6[P], 30[C],
ARG	167	NE	81	6	1[N], 30[C], 6[P], 44[O],
ARG	167	CG	72	6	1[N], 37[O], 6[P], 28[C],
ARG	167	CD	74	6	39[O], 28[C], 6[P], 1[N],
ASP	168	OD2	6	6	2[C], 4[O],
ASP	168	CG	3	6	2[O], 1[C],
ASP	168	OD1	3	6	2[O], 1[C],
LEU	170	CD2	22	6	17[O], 5[P],
LEU	170	CG	7	6	7[O],
LEU	170	CD1	11	6	2[C], 1[P], 8[O],
TRP	176	NE1	1	6	1[O],
TRP	176	CZ2	2	6	2[O],
SER	195	OG	4	6	4[O],
THR	197	OG1	81	6	44[O], 6[P], 30[C], 1[N],
THR	197	CG2	76	6	1[N], 6[P], 30[C], 39[O],
LEU	200	CG	27	6	16[O], 6[P], 5[C],
LEU	200	CD1	18	6	4[C], 3[P], 11[O],
LEU	200	CD2	7	6	7[O],
ASP	201	OD1	7	6	7[O],
ASP	201	CG	3	6	3[O],
ILE	217	CG1	54	6	5[P], 22[C], 27[O],
ILE	217	CG2	74	6	41[O], 6[P], 26[C], 1[N],
ILE	217	CD1	60	6	26[C], 5[P], 28[O], 1[N],
ARG	220	CZ	62	6	6[P], 27[C], 28[O], 1[N],
ARG	220	NE	68	6	33[O], 28[C], 6[P], 1[N],
ARG	220	CG	48	6	6[P], 15[C], 27[O],
ARG	220	CD	48	6	27[O], 6[P], 15[C],
ILE	222	CG1	6	6	6[O],
THR	223	CG2	2	6	2[O],
THR	223	OG1	19	6	16[O], 3[P],
GLU	224	OE1	6	6	6[O],
GLU	224	CG	6	6	6[O],
GLU	224	OE2	6	6	6[O],
GLU	224	CD	6	6	6[O],
PHE	235	CE1	2	6	2[O],
PHE	235	CZ	6	6	6[O],
PHE	235	CE2	2	6	2[O],
Total = 81


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