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: FSC_B_8(2O98) / Model_31(2O98/B) = [6.4]	Download	1986.46	18.86	MGDREQLLQRARLAEQAERYDDMASAMKAVTELNEPLSNEDRNLLSVAYKNVVGARRSSWRVISSIEQKTMADGNEKKLEKVKAYREKIEKELETVCNDVLSLLDKFLIKNCNDFQYESKVFYLKMKGDYYRYLAEVASGEKKNSVVEASEAAYKEAFEISKEQMQPTHPIRLGLALNFSVFYYEIQNAPEQACLLAKQAFDDAIAELDTLNEDSYKDSTLIMQLLRDNLTLWTSDQQDEEAGEGN
Complex: 5SO_B_8(5EXA) / Model_24(5EXA/B) = [5.4]	Download	1492.15	20.00	MGDREQLLQRARLAEQAERYDDMASAMKAVTELNEPLSNEDRNLLSVAYKNVVGARRSSWRVISSIEQKTMADGNEKKLEKVKAYREKIEKELETVCNDVLSLLDKFLIKNCNDFQYESKVFYLKMKGDYYRYLAEVASGEKKNSVVEASEAAYKEAFEISKEQMQPTHPIRLGLALNFSVFYYEIQNAPEQACLLAKQAFDDAIAELDTLNEDSYKDSTLIMQLLRDNLTLWTSDQQDEEAGEGN
Complex: AMP_A_3(5F74) / Model_9(5F74/A) = [4.4]	Download	1261.94	18.88	MGDREQLLQRARLAEQAERYDDMASAMKAVTELNEPLSNEDRNLLSVAYKNVVGARRSSWRVISSIEQKTMADGNEKKLEKVKAYREKIEKELETVCNDVLSLLDKFLIKNCNDFQYESKVFYLKMKGDYYRYLAEVASGEKKNSVVEASEAAYKEAFEISKEQMQPTHPIRLGLALNFSVFYYEIQNAPEQACLLAKQAFDDAIAELDTLNEDSYKDSTLIMQLLRDNLTLWTSDQQDEEAGEGN
Consensus [pKd Mean = 5.40]	-	1580 (s=302)	19 (s=0)	MGDREQLLQRARLAEQAERYDDMASAMKAVTELNEPLSNEDRNLLSVAYKNVVGARRSSWRVISSIEQKTMADGNEKKLEKVKAYREKIEKELETVCNDVLSLLDKFLIKNCNDFQYESKVFYLKMKGDYYRYLAEVASGEKKNSVVEASEAAYKEAFEISKEQMQPTHPIRLGLALNFSVFYYEIQNAPEQACLLAKQAFDDAIAELDTLNEDSYKDSTLIMQLLRDNLTLWTSDQQDEEAGEGN

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ARG	12	CD	4	3	1[O], 3[C],
ARG	12	NE	1	3	1[C],
ARG	12	CG	5	3	1[O], 4[C],
GLU	15	CG	11	3	9[C], 2[O],
GLU	15	CD	15	3	11[C], 4[O],
GLU	15	OE1	14	3	3[O], 11[C],
GLU	15	OE2	17	3	12[C], 5[O],
GLN	16	NE2	1	3	1[C],
GLN	16	OE1	1	3	1[C],
GLN	16	CG	4	3	4[C],
GLN	16	CD	2	3	2[C],
TYR	20	CE1	1	3	1[C],
MET	23	CG	1	3	1[C],
MET	23	CE	9	3	7[C], 2[O],
MET	23	SD	5	3	5[C],
GLU	40	CD	1	3	1[C],
GLU	40	OE1	3	3	1[O], 2[C],
GLU	40	CG	6	3	3[O], 3[C],
ARG	42	CD	5	3	5[C],
ARG	42	CG	4	3	4[C],
ARG	42	NE	5	3	5[C],
ARG	42	CZ	3	3	3[C],
ASN	43	OD1	64	3	51[C], 13[O],
ASN	43	CG	69	3	53[C], 2[N], 14[O],
ASN	43	ND2	66	3	14[O], 50[C], 2[N],
LEU	44	CD1	11	3	9[C], 2[O],
LEU	44	CD2	11	3	3[O], 8[C],
LEU	44	CG	9	3	2[O], 7[C],
SER	46	OG	60	3	47[C], 5[N], 8[O],
VAL	47	CG1	27	3	22[C], 5[O],
VAL	47	CG2	57	3	9[O], 46[C], 2[N],
LYS	50	CD	37	3	5[N], 1[P], 23[C], 8[O],
LYS	50	CE	35	3	20[C], 5[N], 1[P], 9[O],
LYS	50	CG	30	3	7[O], 5[N], 1[P], 17[C],
LYS	50	NZ	42	3	5[N], 1[P], 27[C], 9[O],
ASN	51	ND2	1	3	1[C],
ASN	51	CG	2	3	1[C], 1[O],
ASN	51	OD1	5	3	4[C], 1[O],
VAL	53	CG1	1	3	1[O],
ARG	57	CG	3	3	1[P], 2[O],
ARG	57	CZ	6	3	4[O], 1[C], 1[P],
ARG	57	CD	4	3	1[P], 3[O],
ARG	57	NE	5	3	1[P], 4[O],
ARG	61	CZ	3	3	1[P], 2[O],
ARG	61	NE	1	3	1[O],
LEU	104	CD2	1	3	1[C],
GLU	118	CG	1	3	1[C],
GLU	118	CD	1	3	1[C],
GLU	118	OE1	1	3	1[C],
VAL	121	CG1	4	3	1[O], 3[C],
PHE	122	CD2	38	3	3[O], 33[C], 2[N],
PHE	122	CZ	46	3	7[O], 36[C], 3[N],
PHE	122	CE1	30	3	2[O], 26[C], 2[N],
PHE	122	CD1	26	3	2[N], 22[C], 2[O],
PHE	122	CE2	52	3	4[N], 40[C], 8[O],
PHE	122	CG	26	3	2[O], 22[C], 2[N],
TYR	123	CG	2	3	2[C],
TYR	123	CE1	2	3	2[C],
TYR	123	CD1	2	3	2[C],
LYS	125	NZ	47	3	6[O], 5[N], 36[C],
LYS	125	CG	27	3	3[O], 5[N], 19[C],
LYS	125	CE	40	3	5[N], 29[C], 6[O],
LYS	125	CD	34	3	3[O], 5[N], 26[C],
MET	126	CE	7	3	1[N], 4[C], 2[O],
MET	126	SD	10	3	2[O], 6[C], 2[N],
MET	126	CG	13	3	9[C], 2[N], 2[O],
ASP	129	CG	28	3	7[O], 1[P], 5[N], 15[C],
ASP	129	OD2	33	3	20[C], 1[P], 5[N], 7[O],
ASP	129	OD1	25	3	14[C], 3[N], 1[P], 7[O],
TYR	130	CZ	3	3	2[N], 1[C],
TYR	130	CD1	3	3	2[C], 1[N],
TYR	130	CE1	7	3	2[O], 3[C], 2[N],
ARG	132	CD	6	3	4[O], 1[P], 1[C],
ARG	132	CG	3	3	2[O], 1[P],
ARG	132	NE	9	3	3[C], 1[P], 5[O],
ARG	132	CZ	13	3	5[O], 2[N], 1[P], 5[C],
TYR	133	CD2	4	3	3[O], 1[P],
TYR	133	CG	4	3	1[P], 3[O],
TYR	133	CZ	13	3	1[P], 2[N], 5[C], 5[O],
TYR	133	CE2	7	3	4[O], 1[P], 1[N], 1[C],
TYR	133	CD1	6	3	4[O], 1[C], 1[P],
TYR	133	CE1	10	3	5[O], 1[N], 1[P], 3[C],
GLU	136	CD	4	3	1[P], 3[O],
GLU	136	OE1	4	3	3[O], 1[P],
GLU	136	OE2	6	3	4[O], 1[C], 1[P],
GLU	136	CG	1	3	1[O],
TYR	154	CZ	1	3	1[O],
TYR	154	CE1	3	3	2[O], 1[C],
HIS	169	CG	1	3	1[O],
HIS	169	NE2	3	3	1[O], 2[C],
HIS	169	CE1	10	3	9[C], 1[O],
HIS	169	ND1	10	3	9[C], 1[O],
PRO	170	CG	36	3	7[O], 29[C],
PRO	170	CD	16	3	13[C], 3[O],
ILE	171	CG2	24	3	1[N], 20[C], 3[O],
ILE	171	CG1	34	3	1[N], 28[C], 5[O],
ILE	171	CD1	33	3	3[N], 27[C], 3[O],
LEU	175	CD1	2	3	1[O], 1[C],
LEU	177	CD1	10	3	5[C], 1[N], 4[O],
LEU	177	CG	15	3	5[O], 1[P], 2[N], 7[C],
LEU	177	CD2	21	3	5[O], 3[N], 1[P], 12[C],
ASN	178	ND2	37	3	22[C], 1[P], 5[N], 9[O],
ASN	178	OD1	32	3	9[O], 17[C], 1[P], 5[N],
ASN	178	CG	33	3	18[C], 1[P], 5[N], 9[O],
VAL	181	CG2	11	3	6[O], 4[C], 1[P],
VAL	181	CG1	9	3	3[C], 1[P], 5[O],
GLU	185	OE2	4	3	2[O], 1[C], 1[P],
GLU	185	CD	4	3	1[P], 1[C], 2[O],
GLU	185	CG	1	3	1[O],
GLU	185	OE1	6	3	4[O], 1[C], 1[P],
ASP	214	CG	2	3	2[O],
ASP	214	OD1	3	3	2[O], 1[C],
SER	215	OG	2	3	2[O],
TYR	216	CD2	1	3	1[O],
LYS	217	CE	11	3	6[O], 5[C],
LYS	217	NZ	6	3	3[C], 3[O],
LYS	217	CD	12	3	6[C], 6[O],
LYS	217	CG	11	3	6[O], 5[C],
ASP	218	OD1	65	3	16[O], 49[C],
ASP	218	CG	67	3	15[O], 52[C],
ASP	218	OD2	69	3	16[O], 53[C],
SER	219	OG	1	3	1[C],
THR	220	CG2	2	3	2[C],
LEU	221	CD2	18	3	14[C], 4[O],
LEU	221	CD1	18	3	5[O], 13[C],
LEU	221	CG	15	3	3[O], 12[C],
ILE	222	CG1	51	3	3[N], 42[C], 6[O],
ILE	222	CD1	54	3	6[O], 3[N], 45[C],
ILE	222	CG2	14	3	2[O], 1[N], 11[C],
GLN	224	NE2	1	3	1[C],
LEU	225	CG	10	3	3[O], 6[C], 1[N],
LEU	225	CD2	7	3	4[C], 3[O],
LEU	225	CD1	20	3	14[C], 2[N], 4[O],
ASN	229	OD1	6	3	3[O], 3[C],
ASN	229	ND2	7	3	3[O], 4[C],
ASN	229	CG	6	3	3[O], 3[C],
Total = 136


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