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: ED5_B_4(3E37) / Model_11(3E37/B) = [8.9]	Download	1497.69	31.03	MASPSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPEGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYDIINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKRERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDFYHTCYCLSGLSIAQHFGSGAMLHDVVLGVPENALQPTHPVYNIGPDKVIQATTYFLQKPVPGFEELKDETSAEPATD
Complex: 3MN_B_5(2F0Y) / Model_9(2F0Y/B) = [7.4]	Download	1566.50	23.58	MASPSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPEGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYDIINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKRERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDFYHTCYCLSGLSIAQHFGSGAMLHDVVLGVPENALQPTHPVYNIGPDKVIQATTYFLQKPVPGFEELKDETSAEPATD
Complex: JAN_B_6(1SA4) / Model_5(1SA4/B) = [6.8]	Download	1380.56	26.04	MASPSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPEGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYDIINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKRERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDFYHTCYCLSGLSIAQHFGSGAMLHDVVLGVPENALQPTHPVYNIGPDKVIQATTYFLQKPVPGFEELKDETSAEPATD
Complex: S48_B_10(2IEJ) / Model_10(2IEJ/B) = [6.7]	Download	1414.28	29.46	MASPSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPEGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYDIINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKRERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDFYHTCYCLSGLSIAQHFGSGAMLHDVVLGVPENALQPTHPVYNIGPDKVIQATTYFLQKPVPGFEELKDETSAEPATD
Complex: GBO_B_4(3EU5) / Model_18(3EU5/B) = [6.5]	Download	1558.69	21.04	MASPSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPEGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYDIINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKRERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDFYHTCYCLSGLSIAQHFGSGAMLHDVVLGVPENALQPTHPVYNIGPDKVIQATTYFLQKPVPGFEELKDETSAEPATD
Consensus [pKd Mean = 7.26]	-	1483 (s=75)	26 (s=3)	MASPSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPEGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYDIINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKRERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDFYHTCYCLSGLSIAQHFGSGAMLHDVVLGVPENALQPTHPVYNIGPDKVIQATTYFLQKPVPGFEELKDETSAEPATD

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TYR	81	CZ	4	16	2[N], 2[C],
TYR	81	CE2	2	16	1[N], 1[C],
TYR	81	CE1	1	16	1[C],
LEU	89	CD1	2	16	1[N], 1[C],
LEU	89	CD2	3	16	2[N], 1[C],
LEU	89	CG	1	16	1[N],
TYR	93	CZ	21	16	16[C], 4[N], 1[O],
TYR	93	CE2	23	16	18[C], 1[O], 4[N],
TYR	93	CG	13	16	9[C], 3[N], 1[O],
TYR	93	CE1	18	16	1[O], 2[N], 15[C],
TYR	93	CD1	14	16	2[N], 1[O], 11[C],
TYR	93	CD2	19	16	4[N], 1[O], 14[C],
CYS	95	SG	54	16	4[N], 4[O], 1[S], 45[C],
LEU	96	CD1	117	16	98[C], 1[S], 10[N], 8[O],
LEU	96	CG	121	16	100[C], 2[S], 8[O], 11[N],
LEU	96	CD2	171	16	19[N], 12[O], 3[S], 137[C],
SER	99	OG	132	16	11[N], 12[O], 3[S], 104[C],
ARG	100	CG	2	16	2[C],
PRO	101	CG	4	16	4[C],
PRO	101	CD	4	16	4[C],
TRP	102	CZ2	188	16	15[O], 12[N], 2[S], 157[C],
TRP	102	CE2	183	16	2[S], 16[O], 13[N], 150[C],
TRP	102	NE1	175	16	3[S], 14[N], 12[O], 144[C],
TRP	102	CD1	154	16	126[C], 3[S], 11[N], 11[O],
TRP	102	CE3	149	16	2[S], 6[N], 13[O], 126[C],
TRP	102	CG	145	16	10[N], 10[O], 2[S], 121[C],
TRP	102	CD2	170	16	2[S], 13[N], 14[O], 138[C],
TRP	102	CZ3	152	16	2[S], 6[N], 13[O], 129[C],
LEU	103	CD2	27	16	23[C], 3[N], 1[O],
LEU	103	CG	23	16	3[N], 1[O], 19[C],
LEU	103	CD1	9	16	5[C], 1[O], 3[N],
TYR	105	CD1	4	16	4[C],
TYR	105	CZ	6	16	6[C],
TYR	105	CE1	4	16	4[C],
TYR	105	CD2	19	16	2[O], 16[C],
TYR	105	CE2	23	16	20[C], 2[O],
TYR	105	CG	6	16	6[C],
TRP	106	CE2	165	16	133[C], 3[S], 11[N], 16[O],
TRP	106	NE1	135	16	111[C], 12[O], 9[N], 1[S],
TRP	106	CZ3	161	16	135[C], 13[N], 9[O], 2[S],
TRP	106	CG	78	16	1[S], 3[N], 4[O], 68[C],
TRP	106	CE3	126	16	108[C], 1[S], 6[O], 9[N],
TRP	106	CD2	122	16	4[O], 10[N], 1[S], 105[C],
TRP	106	CZ2	224	16	176[C], 22[N], 21[O], 3[S],
TRP	106	CD1	86	16	1[S], 3[O], 4[N], 76[C],
ILE	107	CG1	1	16	1[N],
ILE	107	CD1	1	16	1[N],
GLN	146	OE1	4	16	4[C],
GLN	146	CD	1	16	1[C],
GLN	146	NE2	1	16	1[C],
HIS	149	ND1	31	16	27[C], 3[O], 1[N],
HIS	149	CG	18	16	1[O], 1[N], 16[C],
HIS	149	NE2	28	16	22[C], 3[O], 3[N],
HIS	149	CE1	48	16	36[C], 5[O], 6[N], 1[S],
HIS	149	CD2	19	16	16[C], 1[N], 2[O],
PRO	152	CG	18	16	1[O], 1[N], 16[C],
PRO	152	CD	47	16	43[C], 1[S], 2[O], 1[N],
TYR	154	CG	48	16	4[O], 1[N], 42[C],
TYR	154	CD2	64	16	57[C], 1[N], 5[O],
TYR	154	CE1	38	16	3[O], 35[C],
TYR	154	CE2	64	16	1[N], 6[O], 56[C],
TYR	154	CZ	49	16	3[O], 1[N], 44[C],
TYR	154	CD1	38	16	3[O], 35[C],
ASN	158	ND2	8	16	8[C],
ASN	158	CG	2	16	2[C],
MET	193	SD	48	16	3[O], 5[N], 40[C],
MET	193	CG	26	16	3[O], 4[N], 19[C],
MET	193	CE	77	16	7[N], 6[O], 63[C],
HIS	194	CD2	3	16	3[C],
GLU	198	CG	2	16	2[C],
GLU	198	CD	5	16	4[C], 1[O],
GLU	198	OE2	10	16	6[C], 1[O], 3[N],
GLU	198	OE1	4	16	3[C], 1[O],
ASP	200	OD2	40	16	35[C], 4[N],
ASP	200	CG	40	16	4[N], 35[C],
ASP	200	OD1	77	16	68[C], 3[O], 5[N],
VAL	201	CG1	19	16	19[C],
ARG	202	CZ	209	16	176[C], 15[O], 14[N], 2[S],
ARG	202	CD	236	16	203[C], 16[O], 13[N], 2[S],
ARG	202	CG	180	16	156[C], 2[S], 9[N], 12[O],
ARG	202	NE	202	16	171[C], 13[N], 14[O], 2[S],
TYR	205	CG	40	16	2[O], 38[C],
TYR	205	CE1	24	16	1[O], 23[C],
TYR	205	CZ	36	16	34[C], 2[O],
TYR	205	CE2	57	16	4[O], 1[N], 52[C],
TYR	205	CD1	25	16	1[O], 24[C],
TYR	205	CD2	56	16	4[O], 1[N], 51[C],
CYS	206	SG	64	16	4[O], 3[N], 56[C],
SER	209	OG	5	16	5[C],
MET	245	CE	7	16	7[C],
GLU	246	CD	5	16	5[O],
GLU	246	OE2	6	16	6[O],
GLU	246	OE1	12	16	3[C], 9[O],
HIS	248	CD2	154	16	102[C], 1[S], 34[O], 8[N], 9[P],
HIS	248	CG	139	16	99[C], 29[O], 1[N], 9[P], 1[S],
HIS	248	NE2	191	16	132[C], 1[S], 15[N], 34[O], 9[P],
HIS	248	CE1	211	16	146[C], 1[S], 17[N], 38[O], 9[P],
HIS	248	ND1	169	16	120[C], 31[O], 8[N], 9[P], 1[S],
TYR	251	CG	89	16	81[C], 2[O], 4[N], 1[S],
TYR	251	CE1	118	16	104[C], 1[S], 6[O], 7[N],
TYR	251	CD2	109	16	101[C], 1[S], 5[N], 1[O],
TYR	251	CZ	138	16	7[N], 8[O], 1[S], 122[C],
TYR	251	CD1	93	16	87[C], 1[S], 2[N], 3[O],
TYR	251	CE2	137	16	1[S], 6[N], 5[O], 125[C],
PHE	253	CE2	38	16	3[O], 35[C],
PHE	253	CZ	9	16	9[C],
PHE	253	CG	38	16	2[O], 1[N], 35[C],
PHE	253	CD2	53	16	49[C], 3[O], 1[N],
PHE	253	CD1	3	16	3[C],
PHE	253	CE1	1	16	1[C],
CYS	254	SG	108	16	94[C], 7[O], 6[N],
GLN	289	CG	5	16	5[O],
ARG	291	CD	65	16	1[N], 9[P], 31[O], 24[C],
ARG	291	CG	52	16	14[C], 1[N], 28[O], 9[P],
ARG	291	CZ	75	16	32[C], 33[O], 1[N], 9[P],
ARG	291	NE	82	16	39[C], 9[P], 1[N], 33[O],
LYS	294	CD	50	16	32[O], 1[N], 9[P], 8[C],
LYS	294	NZ	61	16	1[N], 33[O], 9[P], 18[C],
LYS	294	CE	49	16	7[C], 9[P], 1[N], 32[O],
LYS	294	CG	36	16	9[P], 25[O], 2[C],
LEU	295	CD1	11	16	2[P], 9[O],
LEU	295	CD2	4	16	4[O],
LEU	295	CG	15	16	10[O], 5[P],
ASP	297	OD1	89	16	57[C], 20[N], 2[P], 10[O],
ASP	297	CG	101	16	58[C], 20[O], 18[N], 5[P],
ASP	297	OD2	138	16	23[N], 27[O], 8[P], 80[C],
CYS	299	SG	196	16	17[O], 27[N], 5[P], 1[S], 146[C],
TYR	300	CD1	98	16	21[O], 17[N], 5[P], 55[C],
TYR	300	CD2	128	16	86[C], 1[S], 15[N], 21[O], 5[P],
TYR	300	CE2	194	16	132[C], 1[S], 33[O], 19[N], 9[P],
TYR	300	CG	85	16	47[C], 14[N], 5[P], 19[O],
TYR	300	CZ	208	16	22[N], 9[P], 37[O], 1[S], 139[C],
TYR	300	CE1	149	16	89[C], 9[P], 18[N], 32[O], 1[S],
PHE	302	CE2	12	16	11[C], 1[O],
PHE	302	CD2	8	16	1[O], 7[C],
PHE	302	CZ	1	16	1[C],
TRP	303	NE1	241	16	202[C], 24[N], 12[O], 1[S],
TRP	303	CG	115	16	103[C], 1[S], 3[N], 8[O],
TRP	303	CZ3	127	16	2[N], 9[O], 116[C],
TRP	303	CZ2	202	16	8[N], 13[O], 2[S], 177[C],
TRP	303	CD1	168	16	141[C], 1[S], 9[O], 16[N],
TRP	303	CE3	116	16	7[O], 2[N], 107[C],
TRP	303	CE2	209	16	1[S], 15[N], 13[O], 178[C],
TRP	303	CD2	133	16	1[S], 8[O], 2[N], 121[C],
GLN	304	NE2	1	16	1[O],
ASP	352	OD2	90	16	2[P], 15[O], 20[N], 53[C],
ASP	352	OD1	47	16	5[O], 15[N], 27[C],
ASP	352	CG	59	16	36[C], 5[O], 18[N],
LYS	353	NZ	30	16	11[O], 1[P], 12[N], 6[C],
LYS	353	CE	1	16	1[O],
LYS	356	NZ	12	16	7[C], 5[N],
LYS	356	CG	4	16	1[N], 3[C],
LYS	356	CE	6	16	2[N], 4[C],
LYS	356	CD	6	16	2[N], 4[C],
SER	357	OG	4	16	1[N], 3[C],
ASP	359	OD1	104	16	20[N], 4[O], 80[C],
ASP	359	OD2	117	16	22[N], 5[O], 90[C],
ASP	359	CG	100	16	5[O], 19[N], 76[C],
PHE	360	CZ	6	16	2[N], 4[C],
PHE	360	CG	16	16	3[N], 1[O], 12[C],
PHE	360	CD1	17	16	13[C], 3[N], 1[O],
PHE	360	CD2	8	16	5[C], 3[N],
PHE	360	CE1	11	16	7[C], 3[N], 1[O],
PHE	360	CE2	5	16	2[N], 3[C],
TYR	361	CE2	307	16	3[S], 40[N], 15[O], 247[C],
TYR	361	CG	284	16	223[C], 4[S], 39[N], 16[O],
TYR	361	CD2	283	16	227[C], 38[N], 12[O], 4[S],
TYR	361	CE1	378	16	46[N], 22[O], 4[S], 304[C],
TYR	361	CZ	361	16	21[O], 43[N], 4[S], 291[C],
TYR	361	CD1	336	16	264[C], 4[S], 44[N], 22[O],
HIS	362	NE2	148	16	118[C], 3[O], 27[N],
HIS	362	CG	118	16	88[C], 27[N], 3[O],
HIS	362	ND1	138	16	29[N], 4[O], 105[C],
HIS	362	CD2	111	16	24[N], 2[O], 85[C],
HIS	362	CE1	164	16	34[N], 4[O], 126[C],
THR	363	OG1	3	16	1[C], 2[N],
CYS	364	SG	2	16	2[C],
TYR	365	CE2	107	16	95[C], 2[N], 8[O],
TYR	365	CZ	121	16	9[O], 2[N], 108[C],
TYR	365	CD2	62	16	55[C], 5[O], 1[N],
TYR	365	CE1	140	16	5[N], 11[O], 122[C],
TYR	365	CD1	91	16	73[C], 10[O], 6[N],
TYR	365	CG	37	16	6[O], 30[C],
ASN	402	ND2	1	16	1[C],
ASN	402	CG	1	16	1[C],
Total = 185


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