Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: NSX_A_7(3H89) / Model_8(3H89/A) = [8.3]	Download	2807.90	22.03	MNLSLVLAAFCLGIASAVPKFDQNLDTKWYQWKATHRRLYGANEEGWRRAVWEKNMKMIELHNGEYSQGKHGFTMAMNAFGDMTNEEFRQMMGCFRNQKFRKGKVFREPLFLDLPKSVDWRKKGYVTPVKNQKQCGSCWAFSATGALEGQMFRKTGKLVSLSEQNLVDCSRPQGNQGCNGGFMARAFQYVKENGGLDSEESYPYVAVDEICKYRPENSVANDTGFTVVAPGKEKALMKAVATVGPISVAMDAGHSSFQFYKSGIYFEPDCSSKNLDHGVLVVGYGFEGANSNNSKYWLVKNSWGPEWGSNGYVKIAKDKNNHCGIATAASYPNV
Complex: NSY_A_7(3H8B) / Model_9(3H8B/A) = [8.0]	Download	2414.19	21.94	MNLSLVLAAFCLGIASAVPKFDQNLDTKWYQWKATHRRLYGANEEGWRRAVWEKNMKMIELHNGEYSQGKHGFTMAMNAFGDMTNEEFRQMMGCFRNQKFRKGKVFREPLFLDLPKSVDWRKKGYVTPVKNQKQCGSCWAFSATGALEGQMFRKTGKLVSLSEQNLVDCSRPQGNQGCNGGFMARAFQYVKENGGLDSEESYPYVAVDEICKYRPENSVANDTGFTVVAPGKEKALMKAVATVGPISVAMDAGHSSFQFYKSGIYFEPDCSSKNLDHGVLVVGYGFEGANSNNSKYWLVKNSWGPEWGSNGYVKIAKDKNNHCGIATAASYPNV
Complex: 0IW_A_3(1FH0) / Model_3(1FH0/A) = [7.5]	Download	1717.54	23.56	MNLSLVLAAFCLGIASAVPKFDQNLDTKWYQWKATHRRLYGANEEGWRRAVWEKNMKMIELHNGEYSQGKHGFTMAMNAFGDMTNEEFRQMMGCFRNQKFRKGKVFREPLFLDLPKSVDWRKKGYVTPVKNQKQCGSCWAFSATGALEGQMFRKTGKLVSLSEQNLVDCSRPQGNQGCNGGFMARAFQYVKENGGLDSEESYPYVAVDEICKYRPENSVANDTGFTVVAPGKEKALMKAVATVGPISVAMDAGHSSFQFYKSGIYFEPDCSSKNLDHGVLVVGYGFEGANSNNSKYWLVKNSWGPEWGSNGYVKIAKDKNNHCGIATAASYPNV
Complex: XU5_A_2(2XU5) / Model_12(2XU5/A) = [5.9]	Download	1588.78	21.00	MNLSLVLAAFCLGIASAVPKFDQNLDTKWYQWKATHRRLYGANEEGWRRAVWEKNMKMIELHNGEYSQGKHGFTMAMNAFGDMTNEEFRQMMGCFRNQKFRKGKVFREPLFLDLPKSVDWRKKGYVTPVKNQKQCGSCWAFSATGALEGQMFRKTGKLVSLSEQNLVDCSRPQGNQGCNGGFMARAFQYVKENGGLDSEESYPYVAVDEICKYRPENSVANDTGFTVVAPGKEKALMKAVATVGPISVAMDAGHSSFQFYKSGIYFEPDCSSKNLDHGVLVVGYGFEGANSNNSKYWLVKNSWGPEWGSNGYVKIAKDKNNHCGIATAASYPNV
Complex: YJ9_A_2(2YJ9) / Model_15(2YJ9/A) = [5.8]	Download	1041.83	19.77	MNLSLVLAAFCLGIASAVPKFDQNLDTKWYQWKATHRRLYGANEEGWRRAVWEKNMKMIELHNGEYSQGKHGFTMAMNAFGDMTNEEFRQMMGCFRNQKFRKGKVFREPLFLDLPKSVDWRKKGYVTPVKNQKQCGSCWAFSATGALEGQMFRKTGKLVSLSEQNLVDCSRPQGNQGCNGGFMARAFQYVKENGGLDSEESYPYVAVDEICKYRPENSVANDTGFTVVAPGKEKALMKAVATVGPISVAMDAGHSSFQFYKSGIYFEPDCSSKNLDHGVLVVGYGFEGANSNNSKYWLVKNSWGPEWGSNGYVKIAKDKNNHCGIATAASYPNV
Consensus [pKd Mean = 7.10]	-	1914 (s=625)	21 (s=1)	MNLSLVLAAFCLGIASAVPKFDQNLDTKWYQWKATHRRLYGANEEGWRRAVWEKNMKMIELHNGEYSQGKHGFTMAMNAFGDMTNEEFRQMMGCFRNQKFRKGKVFREPLFLDLPKSVDWRKKGYVTPVKNQKQCGSCWAFSATGALEGQMFRKTGKLVSLSEQNLVDCSRPQGNQGCNGGFMARAFQYVKENGGLDSEESYPYVAVDEICKYRPENSVANDTGFTVVAPGKEKALMKAVATVGPISVAMDAGHSSFQFYKSGIYFEPDCSSKNLDHGVLVVGYGFEGANSNNSKYWLVKNSWGPEWGSNGYVKIAKDKNNHCGIATAASYPNV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	131	ND2	6	14	3[C], 3[O],
ASN	131	OD1	9	14	5[C], 4[O],
ASN	131	CG	6	14	3[C], 3[O],
GLN	132	CG	85	14	13[O], 11[N], 60[C], 1[S],
GLN	132	CD	127	14	13[O], 91[C], 22[N], 1[S],
GLN	132	NE2	172	14	27[O], 1[S], 25[N], 119[C],
GLN	132	OE1	124	14	23[N], 87[C], 1[S], 13[O],
LYS	133	CG	4	14	2[C], 2[O],
LYS	133	CD	2	14	1[O], 1[C],
GLN	134	CG	28	14	4[O], 24[C],
GLN	134	OE1	16	14	15[C], 1[O],
GLN	134	NE2	16	14	1[O], 15[C],
GLN	134	CD	20	14	19[C], 1[O],
CYS	135	SG	18	14	3[O], 9[N], 6[C],
SER	137	OG	60	14	7[O], 1[S], 42[C], 10[N],
CYS	138	SG	317	14	54[O], 40[N], 213[C], 10[S],
TRP	139	CD1	322	14	1[I], 2[F], 42[O], 10[S], 41[N], 224[C],
TRP	139	CG	297	14	9[S], 203[C], 38[N], 1[I], 39[O], 2[F],
TRP	139	CE3	60	14	1[B], 40[C], 3[N], 13[O], 2[F],
TRP	139	NE1	250	14	39[N], 180[C], 1[S], 2[F], 25[O], 1[I],
TRP	139	CZ3	12	14	12[O],
TRP	139	CE2	182	14	1[S], 33[N], 127[C], 1[I], 16[O], 2[F],
TRP	139	CZ2	35	14	1[I], 13[O], 2[F], 1[B], 15[C],
TRP	139	CD2	198	14	1[I], 2[F], 17[O], 1[S], 137[C], 38[N],
PHE	141	CE1	10	14	2[O], 8[N],
PHE	141	CD1	20	14	8[N], 10[C], 2[O],
SER	142	OG	47	14	6[S], 29[C], 8[O],
ASN	175	ND2	23	14	16[C], 1[I], 2[F],
ASN	175	OD1	142	14	110[C], 8[N], 1[S], 15[O], 4[F], 1[I],
ASN	175	CG	66	14	1[S], 49[C], 2[N], 1[I], 5[O], 4[F],
GLN	176	CG	100	14	1[I], 5[O], 4[F], 1[S], 3[N], 82[C],
GLN	176	OE1	147	14	6[N], 113[C], 1[S], 4[F], 19[O], 1[I],
GLN	176	NE2	113	14	1[S], 4[N], 94[C], 1[I], 4[F], 6[O],
GLN	176	CD	112	14	1[I], 4[F], 7[O], 1[S], 4[N], 92[C],
CYS	178	SG	1	14	1[C],
ASN	179	OD1	11	14	10[C], 1[O],
ASN	179	ND2	17	14	17[C],
ASN	179	CG	24	14	1[O], 23[C],
PHE	182	CG	309	14	9[S], 19[N], 234[C], 1[I], 3[F], 36[O],
PHE	182	CD2	282	14	215[C], 17[N], 8[S], 32[O], 2[F], 1[I],
PHE	182	CE1	288	14	22[N], 217[C], 8[S], 34[O], 1[F],
PHE	182	CE2	255	14	1[F], 30[O], 4[S], 196[C], 17[N],
PHE	182	CD1	319	14	1[I], 2[F], 35[O], 9[S], 245[C], 20[N],
PHE	182	CZ	274	14	34[O], 1[F], 8[S], 17[N], 208[C],
MET	183	CG	122	14	95[C], 1[N], 8[S], 13[O],
MET	183	SD	210	14	141[C], 26[N], 8[S], 30[O],
MET	183	CE	183	14	15[N], 136[C], 8[S], 19[O],
ARG	185	NE	93	14	4[N], 78[C], 1[S], 4[F], 2[O], 1[I],
ARG	185	CD	84	14	4[F], 2[O], 1[I], 68[C], 4[N], 1[S],
ARG	185	CG	52	14	43[C], 4[F], 1[I],
ARG	185	CZ	68	14	57[C], 1[S], 1[O], 4[F], 1[I],
VAL	227	CG1	1	14	1[O],
SER	247	OG	4	14	4[C],
VAL	248	CG2	8	14	8[O],
MET	250	CG	16	14	3[C], 1[S], 12[O],
ASP	251	OD2	3	14	3[C],
ASP	251	OD1	19	14	4[N], 13[C], 2[O],
ASP	251	CG	4	14	2[N], 2[C],
HIS	254	CD2	11	14	11[C],
HIS	254	CG	19	14	2[N], 17[C],
HIS	254	ND1	13	14	11[C], 2[N],
HIS	254	NE2	6	14	6[C],
HIS	254	CE1	8	14	1[N], 7[C],
SER	255	OG	29	14	29[C],
PHE	257	CE1	13	14	11[C], 1[S], 1[O],
PHE	257	CD2	18	14	16[C], 2[N],
PHE	257	CD1	14	14	12[C], 1[N], 1[O],
PHE	257	CE2	10	14	2[O], 2[N], 6[C],
PHE	257	CZ	8	14	8[C],
PHE	257	CG	20	14	18[C], 2[N],
GLN	258	NE2	41	14	37[C], 1[N], 3[O],
GLN	258	OE1	61	14	52[C], 3[N], 6[O],
GLN	258	CD	53	14	2[N], 46[C], 5[O],
GLN	258	CG	54	14	4[O], 48[C], 2[N],
PHE	259	CD2	17	14	17[C],
PHE	259	CG	14	14	14[C],
PHE	259	CD1	22	14	22[C],
PHE	259	CE1	24	14	24[C],
PHE	259	CZ	24	14	24[C],
PHE	259	CE2	20	14	20[C],
LYS	273	NZ	2	14	2[C],
ASN	274	OD1	37	14	7[O], 5[N], 25[C],
ASN	274	CG	12	14	7[C], 5[N],
ASN	274	ND2	2	14	1[C], 1[N],
LEU	275	CD2	98	14	71[C], 8[S], 17[O],
LEU	275	CD1	122	14	8[S], 91[C], 18[O],
LEU	275	CG	129	14	18[O], 8[S], 96[C],
ASP	276	OD2	211	14	31[N], 148[C], 1[S], 31[O],
ASP	276	OD1	259	14	33[N], 182[C], 9[S], 35[O],
ASP	276	CG	285	14	40[O], 9[S], 36[N], 200[C],
HIS	277	CD2	156	14	1[S], 26[N], 105[C], 24[O],
HIS	277	NE2	120	14	10[O], 1[S], 24[N], 85[C],
HIS	277	CE1	187	14	27[N], 133[C], 1[S], 26[O],
HIS	277	CG	238	14	9[S], 150[C], 35[N], 44[O],
HIS	277	ND1	253	14	49[O], 160[C], 35[N], 9[S],
VAL	279	CG2	8	14	8[O],
VAL	279	CG1	16	14	4[C], 12[O],
ASN	301	CG	6	14	5[O], 1[C],
ASN	301	OD1	32	14	7[O], 1[S], 16[C], 8[N],
ASN	301	ND2	9	14	4[C], 5[O],
SER	302	OG	42	14	8[O], 10[N], 23[C], 1[S],
TRP	303	CG	49	14	9[O], 1[S], 31[C], 8[N],
TRP	303	CZ2	129	14	15[O], 14[N], 99[C], 1[S],
TRP	303	CE2	100	14	12[O], 12[N], 75[C], 1[S],
TRP	303	NE1	115	14	14[O], 13[N], 87[C], 1[S],
TRP	303	CD1	78	14	11[O], 1[S], 56[C], 10[N],
TRP	303	CD2	64	14	11[O], 8[N], 44[C], 1[S],
TRP	303	CZ3	64	14	3[N], 51[C], 1[S], 9[O],
TRP	303	CE3	47	14	2[N], 37[C], 1[S], 7[O],
GLU	306	CG	1	14	1[O],
GLU	306	OE1	1	14	1[O],
GLU	306	OE2	4	14	2[O], 2[C],
GLU	306	CD	1	14	1[O],
TRP	307	CG	3	14	1[C], 2[O],
TRP	307	CD2	1	14	1[O],
TRP	307	CE2	1	14	1[O],
TRP	307	NE1	2	14	1[C], 1[O],
TRP	307	CD1	3	14	2[O], 1[C],
THR	327	CG2	36	14	1[O], 35[C],
THR	327	OG1	41	14	6[O], 3[S], 29[C],
SER	330	OG	32	14	24[C], 1[O],
Total = 121


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