Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: SUGAR_C_3(2I58) / Model_3(2I58/A) = [6.5]	Download	-	-	MEWYKKIGLLATTGLALFGLGACSNYGKSADGTVTIEYFNQKKEMTKTLEEITRDFEKENPKIKVKVVNVPNAGEVLKTRVLAGDVPDVVNIYPQSIELQEWAKAGVFEDLSNKDYLKRVKNGYAEKYAVNEKVYNVPFTANAYGIYYNKDKFEELGLKVPETWDEFEQLVKDIVAKGQTPFGIAGADAWTLNGYNQLAFATATGGGKEANQYLRYSQPNAIKLSDPIMKDDIKVMDILRINGSKQKNWEGAGYTDVIGAFARGDVLMTPNGSWAITAINEQKPNFKIGTFMIPGKEKGQSLTVGAGDLAWSISATTKHPKEANAFVEYMTRPEVMQKYYDVDGSPTAIEGVKQAGEDSPLAGMTEYAFTDRHLVWLQQYWTSEADFHTLTMNYVLTGDKEGMVNDLNAFFNPMKADVD
Consensus [pKd Mean = 6.50]	-	0 (s=0)	0 (s=0)	MEWYKKIGLLATTGLALFGLGACSNYGKSADGTVTIEYFNQKKEMTKTLEEITRDFEKENPKIKVKVVNVPNAGEVLKTRVLAGDVPDVVNIYPQSIELQEWAKAGVFEDLSNKDYLKRVKNGYAEKYAVNEKVYNVPFTANAYGIYYNKDKFEELGLKVPETWDEFEQLVKDIVAKGQTPFGIAGADAWTLNGYNQLAFATATGGGKEANQYLRYSQPNAIKLSDPIMKDDIKVMDILRINGSKQKNWEGAGYTDVIGAFARGDVLMTPNGSWAITAINEQKPNFKIGTFMIPGKEKGQSLTVGAGDLAWSISATTKHPKEANAFVEYMTRPEVMQKYYDVDGSPTAIEGVKQAGEDSPLAGMTEYAFTDRHLVWLQQYWTSEADFHTLTMNYVLTGDKEGMVNDLNAFFNPMKADVD

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	39	CE2	1	1	1[O],
ASN	40	ND2	1	1	1[O],
ASN	40	CG	1	1	1[O],
ASN	40	OD1	2	1	2[O],
GLN	41	OE1	25	1	14[C], 11[O],
GLN	41	CG	13	1	5[O], 8[C],
GLN	41	NE2	12	1	5[C], 7[O],
GLN	41	CD	19	1	11[C], 8[O],
LYS	42	CE	11	1	6[C], 5[O],
LYS	42	CD	13	1	6[C], 7[O],
LYS	42	CG	12	1	6[C], 6[O],
LYS	42	NZ	14	1	7[C], 7[O],
LYS	43	CD	12	1	6[C], 6[O],
LYS	43	CG	13	1	6[O], 7[C],
LYS	43	CE	10	1	4[C], 6[O],
LYS	43	NZ	7	1	3[O], 4[C],
GLU	44	OE2	17	1	9[C], 8[O],
GLU	44	OE1	17	1	8[O], 9[C],
GLU	44	CG	9	1	5[C], 4[O],
GLU	44	CD	15	1	7[O], 8[C],
MET	45	CG	2	1	1[C], 1[O],
ASN	69	OD1	1	1	1[O],
ASN	72	OD1	1	1	1[O],
GLU	75	CG	1	1	1[O],
ASN	91	ND2	10	1	6[C], 4[O],
ASN	91	CG	4	1	2[C], 2[O],
ASN	91	OD1	4	1	3[C], 1[O],
TYR	93	CZ	31	1	17[C], 14[O],
TYR	93	CE1	29	1	16[C], 13[O],
TYR	93	CE2	33	1	18[C], 15[O],
TYR	93	CD2	30	1	13[O], 17[C],
TYR	93	CG	28	1	12[O], 16[C],
TYR	93	CD1	29	1	16[C], 13[O],
PRO	94	CD	2	1	1[O], 1[C],
PRO	94	CG	1	1	1[O],
GLN	95	OE1	11	1	5[O], 6[C],
GLN	95	CD	11	1	5[O], 6[C],
GLN	95	NE2	16	1	7[O], 9[C],
GLN	95	CG	9	1	5[O], 4[C],
SER	96	OG	4	1	2[O], 2[C],
GLU	98	OE2	1	1	1[O],
GLU	98	OE1	2	1	1[C], 1[O],
GLU	98	CD	1	1	1[O],
THR	140	OG1	1	1	1[O],
ASN	142	OD1	16	1	7[O], 9[C],
ASN	142	ND2	22	1	10[O], 12[C],
ASN	142	CG	20	1	12[C], 8[O],
TYR	144	CD1	4	1	2[C], 2[O],
TYR	144	CE1	4	1	2[O], 2[C],
TYR	144	CE2	1	1	1[O],
TYR	144	CZ	2	1	1[C], 1[O],
TYR	144	CG	2	1	1[C], 1[O],
TYR	144	CD2	1	1	1[O],
ASP	188	CG	1	1	1[O],
ASP	188	OD1	1	1	1[O],
ASP	188	OD2	1	1	1[O],
TRP	190	CZ3	28	1	12[O], 16[C],
TRP	190	CZ2	22	1	13[C], 9[O],
TRP	190	CE2	22	1	10[O], 12[C],
TRP	190	CE3	30	1	12[O], 18[C],
TRP	190	CD2	28	1	16[C], 12[O],
TRP	190	CG	22	1	10[O], 12[C],
TRP	190	CD1	19	1	8[O], 11[C],
TRP	190	NE1	19	1	10[C], 9[O],
THR	191	CG2	3	1	1[C], 2[O],
ASN	193	OD1	8	1	4[C], 4[O],
ASN	193	CG	11	1	6[C], 5[O],
ASN	193	ND2	14	1	7[O], 7[C],
GLN	197	OE1	4	1	2[C], 2[O],
GLN	197	CD	5	1	3[O], 2[C],
GLN	197	NE2	9	1	4[O], 5[C],
GLN	197	CG	1	1	1[O],
TYR	254	CE1	7	1	3[O], 4[C],
TYR	254	CZ	9	1	5[O], 4[C],
TYR	254	CE2	9	1	4[O], 5[C],
TYR	254	CD2	9	1	5[C], 4[O],
TYR	254	CG	5	1	3[C], 2[O],
TYR	254	CD1	5	1	2[O], 3[C],
ASN	271	CG	1	1	1[O],
ASN	271	OD1	6	1	3[C], 3[O],
SER	273	OG	4	1	2[C], 2[O],
TRP	274	CD2	21	1	12[C], 9[O],
TRP	274	NE1	21	1	10[O], 11[C],
TRP	274	CZ3	24	1	11[O], 13[C],
TRP	274	CZ2	25	1	11[O], 14[C],
TRP	274	CE2	23	1	13[C], 10[O],
TRP	274	CD1	19	1	9[C], 10[O],
TRP	274	CG	20	1	11[C], 9[O],
TRP	274	CE3	25	1	11[O], 14[C],
THR	277	OG1	1	1	1[O],
VAL	304	CG1	3	1	3[O],
ASP	308	OD1	16	1	8[C], 8[O],
ASP	308	OD2	11	1	5[O], 6[C],
ASP	308	CG	13	1	7[C], 6[O],
LEU	309	CD1	1	1	1[O],
ASP	343	CG	1	1	1[O],
ASP	343	OD1	4	1	2[O], 2[C],
SER	345	OG	3	1	2[O], 1[C],
TRP	376	CE2	15	1	8[C], 7[O],
TRP	376	CG	13	1	6[O], 7[C],
TRP	376	NE1	16	1	7[O], 9[C],
TRP	376	CD1	14	1	6[O], 8[C],
TRP	376	CZ3	14	1	7[C], 7[O],
TRP	376	CE3	13	1	6[O], 7[C],
TRP	376	CD2	13	1	6[O], 7[C],
TRP	376	CZ2	17	1	10[C], 7[O],
GLN	378	NE2	15	1	7[O], 8[C],
GLN	378	CD	14	1	7[O], 7[C],
GLN	378	CG	11	1	5[O], 6[C],
GLN	378	OE1	13	1	6[C], 7[O],
TRP	381	CZ3	1	1	1[O],
GLU	384	OE1	16	1	8[O], 8[C],
GLU	384	CG	14	1	6[O], 8[C],
GLU	384	CD	17	1	9[C], 8[O],
GLU	384	OE2	21	1	11[C], 10[O],
HIS	388	CD2	9	1	4[C], 5[O],
HIS	388	CE1	17	1	7[O], 10[C],
HIS	388	ND1	12	1	6[O], 6[C],
HIS	388	CG	6	1	3[O], 3[C],
HIS	388	NE2	14	1	6[O], 8[C],
Total = 120


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