Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: SUGAR_A_6(1W9X) / Model_9(1W9X/A) = [11.1]	Download	-	-	MQNQTLMQYFEWYLPHDGQHWTRLAENAPHLAHLGISHVWMPPAFKATNEKDVGYGVYDLFDLGEFNQKGTVRTKYGFKEDYLQAIQALKAQGIQPMADVVLNHKAAADHREAFQVIEVDPVDRTVELGEPFTINGWTSFTFDGRQDTYNGFHWHWYHFTGTDYDAKRSKSGIYLIQGDNKGWANEELVDNENGNYDYLMYADLDFKHPEVIQNIYDWADWFMETTGVAGFRLDAVKHIDSFFMRNFIRDMKEKYGDDFYVFGEFWNSDKEANLDYLEKTEEHFDLVDVRLHQNLFEASQAGANYDLRGIFTDSLVELKPDKAVTFVDNHDTQRGQALESTVEEWFKPAAYALILLRQDGLPCVFYGDYYGISGQYAQQDFKEILDRLLAIRKDLAYGEQNDYFDHANCIGWVRSGAENQSPIAVLISNDQENSKSMFVGQEWTNQTFVDLLGSHQGQVTIDEEGYGQFPVSARSVSVWAVNTI
Complex: TRS_A_7(1E40) / Model_14(1E40/A) = [3.1]	Download	374.59	21.44	MQNQTLMQYFEWYLPHDGQHWTRLAENAPHLAHLGISHVWMPPAFKATNEKDVGYGVYDLFDLGEFNQKGTVRTKYGFKEDYLQAIQALKAQGIQPMADVVLNHKAAADHREAFQVIEVDPVDRTVELGEPFTINGWTSFTFDGRQDTYNGFHWHWYHFTGTDYDAKRSKSGIYLIQGDNKGWANEELVDNENGNYDYLMYADLDFKHPEVIQNIYDWADWFMETTGVAGFRLDAVKHIDSFFMRNFIRDMKEKYGDDFYVFGEFWNSDKEANLDYLEKTEEHFDLVDVRLHQNLFEASQAGANYDLRGIFTDSLVELKPDKAVTFVDNHDTQRGQALESTVEEWFKPAAYALILLRQDGLPCVFYGDYYGISGQYAQQDFKEILDRLLAIRKDLAYGEQNDYFDHANCIGWVRSGAENQSPIAVLISNDQENSKSMFVGQEWTNQTFVDLLGSHQGQVTIDEEGYGQFPVSARSVSVWAVNTI
Consensus [pKd Mean = 7.10]	-	374 (s=0)	21 (s=0)	MQNQTLMQYFEWYLPHDGQHWTRLAENAPHLAHLGISHVWMPPAFKATNEKDVGYGVYDLFDLGEFNQKGTVRTKYGFKEDYLQAIQALKAQGIQPMADVVLNHKAAADHREAFQVIEVDPVDRTVELGEPFTINGWTSFTFDGRQDTYNGFHWHWYHFTGTDYDAKRSKSGIYLIQGDNKGWANEELVDNENGNYDYLMYADLDFKHPEVIQNIYDWADWFMETTGVAGFRLDAVKHIDSFFMRNFIRDMKEKYGDDFYVFGEFWNSDKEANLDYLEKTEEHFDLVDVRLHQNLFEASQAGANYDLRGIFTDSLVELKPDKAVTFVDNHDTQRGQALESTVEEWFKPAAYALILLRQDGLPCVFYGDYYGISGQYAQQDFKEILDRLLAIRKDLAYGEQNDYFDHANCIGWVRSGAENQSPIAVLISNDQENSKSMFVGQEWTNQTFVDLLGSHQGQVTIDEEGYGQFPVSARSVSVWAVNTI

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLN	8	CD	1	2	1[O],
GLN	8	NE2	2	2	2[O],
GLN	8	OE1	2	2	1[C], 1[O],
PHE	10	CE2	6	2	3[C], 3[O],
PHE	10	CZ	6	2	3[O], 3[C],
PHE	10	CD2	1	2	1[O],
TRP	12	CE3	24	2	10[O], 14[C],
TRP	12	CE2	19	2	10[C], 9[O],
TRP	12	CZ3	32	2	2[N], 18[C], 12[O],
TRP	12	CD1	5	2	3[O], 2[C],
TRP	12	NE1	10	2	5[O], 5[C],
TRP	12	CD2	15	2	8[C], 7[O],
TRP	12	CG	5	2	3[O], 2[C],
TRP	12	CZ2	25	2	10[O], 15[C],
TRP	40	CZ2	5	2	3[O], 2[C],
TRP	40	CZ3	2	2	2[O],
TRP	40	NE1	1	2	1[O],
TRP	40	CE2	2	2	2[O],
PRO	43	CG	7	2	3[O], 4[C],
PRO	43	CD	2	2	1[O], 1[C],
THR	48	CG2	25	2	1[N], 14[C], 10[O],
THR	48	OG1	17	2	8[O], 1[N], 8[C],
ASN	49	ND2	3	2	2[O], 1[C],
ASP	52	CG	5	2	2[O], 3[C],
ASP	52	OD2	9	2	5[C], 4[O],
ASP	52	OD1	7	2	5[C], 2[O],
VAL	53	CG1	9	2	4[O], 5[C],
VAL	53	CG2	13	2	7[C], 6[O],
TYR	55	CE1	27	2	9[O], 2[N], 16[C],
TYR	55	CE2	29	2	10[O], 17[C], 2[N],
TYR	55	CD1	30	2	10[O], 18[C], 2[N],
TYR	55	CG	31	2	2[N], 18[C], 11[O],
TYR	55	CD2	29	2	10[O], 2[N], 17[C],
TYR	55	CZ	25	2	14[C], 2[N], 9[O],
VAL	57	CG2	3	2	2[C], 1[O],
TYR	58	CD1	5	2	3[O], 2[C],
TYR	58	CE1	2	2	2[O],
TYR	58	CZ	1	2	1[O],
TYR	58	CG	2	2	2[O],
LYS	69	CD	6	2	3[O], 3[C],
LYS	69	CG	3	2	1[C], 2[O],
LYS	69	NZ	14	2	4[O], 9[C], 1[N],
LYS	69	CE	9	2	1[N], 4[C], 4[O],
ASP	99	OD2	10	2	1[N], 6[C], 3[O],
ASP	99	OD1	11	2	3[O], 7[C], 1[N],
ASP	99	CG	6	2	1[N], 2[C], 3[O],
VAL	101	CG1	11	2	1[N], 8[C], 2[O],
VAL	101	CG2	16	2	5[O], 10[C], 1[N],
ASN	103	CG	4	2	2[C], 2[O],
ASN	103	ND2	7	2	3[O], 4[C],
HIS	104	CG	7	2	2[O], 5[C],
HIS	104	CE1	23	2	1[N], 15[C], 7[O],
HIS	104	NE2	19	2	6[O], 12[C], 1[N],
HIS	104	ND1	13	2	4[O], 1[N], 8[C],
HIS	104	CD2	13	2	6[O], 7[C],
ASP	109	CG	2	2	2[O],
ASP	109	OD1	4	2	2[C], 2[O],
TRP	137	CD1	25	2	7[O], 1[N], 17[C],
TRP	137	CZ3	21	2	7[O], 1[N], 13[C],
TRP	137	CE3	22	2	8[O], 13[C], 1[N],
TRP	137	CD2	22	2	1[N], 13[C], 8[O],
TRP	137	NE1	24	2	8[O], 1[N], 15[C],
TRP	137	CG	23	2	8[O], 14[C], 1[N],
TRP	137	CZ2	21	2	13[C], 1[N], 7[O],
TRP	137	CE2	22	2	13[C], 1[N], 8[O],
THR	138	CG2	1	2	1[O],
PHE	140	CZ	5	2	3[O], 2[C],
PHE	140	CE2	5	2	2[C], 3[O],
PHE	140	CD1	1	2	1[O],
PHE	140	CD2	2	2	2[O],
PHE	140	CE1	5	2	3[O], 2[C],
THR	162	OG1	4	2	2[O], 2[C],
THR	162	CG2	4	2	2[O], 2[C],
ASP	163	OD2	21	2	9[O], 12[C],
ASP	163	CG	18	2	8[O], 10[C],
ASP	163	OD1	22	2	13[C], 9[O],
TYR	164	CE1	18	2	5[O], 12[C], 1[N],
TYR	164	CE2	21	2	14[C], 1[N], 6[O],
TYR	164	CD1	20	2	7[O], 12[C], 1[N],
TYR	164	CG	22	2	1[N], 13[C], 8[O],
TYR	164	CZ	18	2	5[O], 1[N], 12[C],
TYR	164	CD2	20	2	1[N], 13[C], 6[O],
ASP	190	OD1	3	2	3[O],
ASP	190	OD2	6	2	4[O], 2[C],
ASP	190	CG	5	2	2[C], 3[O],
GLU	192	CD	20	2	10[O], 10[C],
GLU	192	OE1	22	2	10[O], 12[C],
GLU	192	CG	11	2	5[O], 6[C],
GLU	192	OE2	22	2	10[O], 12[C],
ASN	193	CG	2	2	1[O], 1[C],
ASN	193	ND2	7	2	3[O], 4[C],
ASN	193	OD1	2	2	1[O], 1[C],
TYR	196	CE1	16	2	9[C], 7[O],
TYR	196	CG	10	2	6[C], 4[O],
TYR	196	CZ	21	2	10[O], 11[C],
TYR	196	CD1	9	2	5[C], 4[O],
TYR	196	CE2	20	2	11[C], 9[O],
TYR	196	CD2	15	2	7[C], 8[O],
TYR	198	CZ	7	2	4[C], 3[O],
TYR	198	CE2	7	2	4[C], 3[O],
TYR	198	CD1	2	2	2[O],
TYR	198	CG	1	2	1[O],
TYR	198	CE1	4	2	2[C], 2[O],
TYR	198	CD2	4	2	1[C], 3[O],
LEU	199	CG	39	2	24[C], 2[N], 13[O],
LEU	199	CD1	38	2	2[N], 22[C], 14[O],
LEU	199	CD2	44	2	14[O], 2[N], 28[C],
MET	200	CE	51	2	20[O], 30[C], 1[N],
MET	200	CG	38	2	16[O], 22[C],
MET	200	SD	53	2	19[O], 2[N], 32[C],
TYR	201	CD1	36	2	1[N], 20[C], 15[O],
TYR	201	CE2	42	2	23[C], 19[O],
TYR	201	CD2	37	2	19[C], 18[O],
TYR	201	CZ	37	2	16[O], 1[N], 20[C],
TYR	201	CE1	38	2	22[C], 1[N], 15[O],
TYR	201	CG	33	2	19[C], 14[O],
ARG	232	CG	2	2	2[O],
ARG	232	CZ	22	2	13[C], 2[N], 7[O],
ARG	232	NE	12	2	3[O], 2[N], 7[C],
ARG	232	CD	6	2	3[C], 1[N], 2[O],
ASP	234	OD2	29	2	18[C], 2[N], 9[O],
ASP	234	OD1	32	2	2[N], 18[C], 12[O],
ASP	234	CG	27	2	9[O], 2[N], 16[C],
VAL	236	CG2	1	2	1[O],
LYS	237	NZ	28	2	16[C], 12[O],
LYS	237	CG	14	2	7[C], 7[O],
LYS	237	CE	22	2	10[O], 12[C],
LYS	237	CD	21	2	9[O], 12[C],
HIS	238	CG	13	2	8[C], 5[O],
HIS	238	CD2	22	2	2[N], 12[C], 8[O],
HIS	238	NE2	28	2	9[O], 2[N], 17[C],
HIS	238	CE1	21	2	1[N], 12[C], 8[O],
HIS	238	ND1	13	2	7[C], 6[O],
GLU	264	OE2	36	2	21[C], 2[N], 13[O],
GLU	264	CG	26	2	8[O], 2[N], 16[C],
GLU	264	OE1	32	2	2[N], 18[C], 12[O],
GLU	264	CD	33	2	12[O], 19[C], 2[N],
PHE	265	CE1	3	2	3[O],
PHE	265	CG	1	2	1[O],
PHE	265	CD1	3	2	3[O],
TRP	266	CD1	34	2	14[O], 19[C], 1[N],
TRP	266	CE3	24	2	8[O], 14[C], 2[N],
TRP	266	CE2	32	2	1[N], 18[C], 13[O],
TRP	266	CZ2	15	2	1[N], 8[C], 6[O],
TRP	266	CZ3	10	2	1[N], 5[C], 4[O],
TRP	266	NE1	33	2	1[N], 18[C], 14[O],
TRP	266	CD2	36	2	2[N], 20[C], 14[O],
TRP	266	CG	37	2	15[O], 2[N], 20[C],
ASN	267	OD1	17	2	8[O], 9[C],
ASN	267	CG	15	2	8[C], 7[O],
ASN	267	ND2	11	2	6[C], 5[O],
SER	268	OG	12	2	6[O], 6[C],
ASP	269	OD1	1	2	1[O],
ASP	269	OD2	2	2	2[O],
ASP	269	CG	1	2	1[O],
VAL	289	CG1	10	2	5[C], 5[O],
ARG	290	CZ	4	2	2[C], 2[O],
ARG	290	NE	1	2	1[O],
GLN	293	NE2	3	2	1[C], 2[O],
GLN	293	CD	6	2	3[C], 3[O],
GLN	293	OE1	10	2	4[O], 6[C],
GLN	293	CG	5	2	2[C], 3[O],
GLU	297	OE2	1	2	1[O],
ASN	329	OD1	9	2	4[C], 1[N], 4[O],
ASN	329	CG	6	2	1[N], 2[C], 3[O],
ASN	329	ND2	8	2	3[O], 1[N], 4[C],
HIS	330	ND1	16	2	5[O], 9[C], 2[N],
HIS	330	CE1	23	2	14[C], 2[N], 7[O],
HIS	330	CD2	25	2	2[N], 15[C], 8[O],
HIS	330	NE2	27	2	9[O], 16[C], 2[N],
HIS	330	CG	18	2	6[O], 10[C], 2[N],
ASP	331	CG	36	2	12[O], 22[C], 2[N],
ASP	331	OD1	38	2	2[N], 23[C], 13[O],
ASP	331	OD2	38	2	14[O], 2[N], 22[C],
GLN	336	NE2	3	2	1[C], 2[O],
GLN	336	CG	5	2	4[O], 1[C],
GLN	336	OE1	15	2	9[C], 6[O],
GLN	336	CD	7	2	4[O], 3[C],
LEU	338	CG	45	2	18[O], 2[N], 25[C],
LEU	338	CD1	48	2	18[O], 2[N], 28[C],
LEU	338	CD2	36	2	15[O], 1[N], 20[C],
SER	340	OG	5	2	2[O], 3[C],
Total = 182


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