Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: FAD_B_8(5KSW) / Model_1(5KSW/B) = [10.8]	Download	575.40	22.42	MKQEMMEIVQQKQLAPKIFEMTLKGDLVKEMQQPGQFLHILVPRADLLLRRPISLNHIDHETNTCRIIYRVEGEGTRVFSTLSAGDHLDVMGPLGNGFDLSNLHTGDEVFIIGGGIGVPPLYELSKQLVEKGIKPTHFLGFATHEVVYYEKEFNRLGETRIATDDGTYGMHGNVGNLLLGTKTEPTAVFACGSNGLLKTVEQLFSSHQNVQLSLESRMACGIGACYACVCHTPEDETGTKSVKVCDEGPIFKIGEVII
Consensus [pKd Mean = 10.80]	-	575 (s=0)	22 (s=0)	MKQEMMEIVQQKQLAPKIFEMTLKGDLVKEMQQPGQFLHILVPRADLLLRRPISLNHIDHETNTCRIIYRVEGEGTRVFSTLSAGDHLDVMGPLGNGFDLSNLHTGDEVFIIGGGIGVPPLYELSKQLVEKGIKPTHFLGFATHEVVYYEKEFNRLGETRIATDDGTYGMHGNVGNLLLGTKTEPTAVFACGSNGLLKTVEQLFSSHQNVQLSLESRMACGIGACYACVCHTPEDETGTKSVKVCDEGPIFKIGEVII

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	18	CD1	2	1	1[C], 1[O],
ILE	18	CG1	3	1	1[C], 1[O], 1[N],
ILE	18	CG2	3	1	1[N], 1[O], 1[C],
PHE	37	CD2	11	1	1[O], 9[C], 1[N],
PHE	37	CD1	9	1	8[C], 1[N],
PHE	37	CE2	9	1	1[N], 8[C],
PHE	37	CZ	7	1	7[C],
PHE	37	CG	10	1	9[C], 1[N],
PHE	37	CE1	7	1	7[C],
HIS	39	NE2	2	1	2[O],
HIS	39	CE1	10	1	1[N], 5[C], 4[O],
HIS	39	ND1	7	1	4[C], 3[O],
VAL	42	CG2	13	1	9[O], 2[C], 2[P],
VAL	42	CG1	2	1	2[O],
LEU	47	CD1	9	1	2[P], 2[C], 5[O],
LEU	47	CG	6	1	3[O], 2[C], 1[P],
LEU	47	CD2	10	1	1[P], 3[C], 6[O],
LEU	49	CD1	10	1	1[N], 4[O], 5[C],
LEU	49	CG	8	1	5[C], 3[O],
LEU	49	CD2	4	1	2[C], 2[O],
ARG	51	NE	31	1	13[C], 13[O], 2[P], 3[N],
ARG	51	CZ	26	1	2[P], 2[N], 12[O], 10[C],
ARG	51	CD	32	1	3[N], 2[P], 13[O], 14[C],
ARG	51	CG	27	1	11[C], 12[O], 2[N], 2[P],
PRO	52	CG	38	1	23[C], 7[O], 8[N],
PRO	52	CD	40	1	1[P], 7[N], 8[O], 24[C],
ILE	53	CG1	25	1	4[N], 15[C], 6[O],
ILE	53	CD1	30	1	1[P], 4[N], 16[C], 9[O],
ILE	53	CG2	20	1	4[N], 3[O], 13[C],
SER	54	OG	21	1	3[O], 14[C], 4[N],
ASN	56	ND2	2	1	1[C], 1[O],
ASN	56	CG	1	1	1[O],
ILE	67	CD1	3	1	1[C], 1[O], 1[N],
ILE	67	CG2	5	1	1[O], 2[C], 2[N],
ILE	67	CG1	3	1	1[N], 1[O], 1[C],
ILE	68	CG1	3	1	1[O], 1[C], 1[N],
ILE	68	CG2	5	1	1[N], 2[O], 2[C],
TYR	69	CZ	1	1	1[O],
TYR	69	CD2	15	1	5[O], 7[C], 1[P], 2[N],
TYR	69	CD1	7	1	3[C], 2[O], 2[N],
TYR	69	CG	11	1	2[N], 6[C], 3[O],
TYR	69	CE1	3	1	1[C], 1[O], 1[N],
TYR	69	CE2	5	1	1[N], 3[O], 1[C],
ARG	70	CZ	15	1	3[O], 8[C], 4[N],
ARG	70	CG	8	1	3[O], 3[C], 2[N],
ARG	70	NE	13	1	3[N], 7[C], 3[O],
ARG	70	CD	6	1	2[N], 3[O], 1[C],
VAL	71	CG1	4	1	3[O], 1[P],
VAL	71	CG2	1	1	1[O],
GLU	74	OE1	16	1	2[P], 5[C], 9[O],
GLU	74	CG	13	1	2[P], 7[O], 4[C],
GLU	74	OE2	15	1	8[O], 4[C], 1[N], 2[P],
GLU	74	CD	15	1	4[C], 8[O], 2[P], 1[N],
THR	76	CG2	27	1	9[C], 12[O], 4[N], 2[P],
THR	76	OG1	17	1	2[P], 5[C], 10[O],
VAL	78	CG2	1	1	1[O],
PHE	79	CZ	1	1	1[O],
PHE	79	CG	1	1	1[O],
PHE	79	CD1	4	1	1[P], 3[O],
PHE	79	CE1	5	1	4[O], 1[P],
ILE	116	CG1	22	1	12[C], 4[O], 6[N],
ILE	116	CD1	28	1	17[C], 5[O], 6[N],
ILE	116	CG2	14	1	4[N], 7[C], 3[O],
PRO	119	CG	10	1	5[C], 2[O], 3[N],
PRO	119	CD	9	1	3[N], 2[O], 4[C],
PRO	120	CD	9	1	1[O], 6[C], 2[N],
PRO	120	CG	7	1	2[N], 4[C], 1[O],
TYR	149	CE1	2	1	1[O], 1[N],
TYR	149	CZ	2	1	1[N], 1[O],
CYS	191	SG	9	1	1[N], 1[O], 7[C],
SER	213	OG	6	1	5[C], 1[N],
GLU	215	CD	31	1	20[C], 4[O], 7[N],
GLU	215	OE1	35	1	9[N], 21[C], 5[O],
GLU	215	CG	28	1	18[C], 3[O], 7[N],
GLU	215	OE2	28	1	7[N], 17[C], 4[O],
SER	216	OG	5	1	3[C], 2[N],
ARG	217	NE	24	1	5[N], 6[O], 13[C],
ARG	217	CZ	27	1	13[C], 8[O], 5[N], 1[P],
ARG	217	CD	26	1	7[O], 14[C], 5[N],
ARG	217	CG	19	1	5[N], 11[C], 3[O],
MET	218	CE	12	1	2[N], 1[O], 9[C],
MET	218	CG	13	1	2[N], 9[C], 2[O],
MET	218	SD	13	1	9[C], 2[O], 2[N],
CYS	228	SG	1	1	1[C],
VAL	244	CG2	2	1	2[C],
VAL	244	CG1	6	1	6[C],
PRO	249	CD	5	1	5[C],
PRO	249	CG	7	1	6[C], 1[N],
Total = 88


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