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: NAP_B_7(3F8R) / Model_44(3F8R/B) = [8.2]	Download	2088.98	22.57	MYDVIVIGAGPSGMTAALYASRSNLSVLMIEQGAPGGQMNNTAEIENYPGFDSIMGPDLAYKMYESVSRFGTENAYGIVQDIKDHGSHKEVICEDKSYEGKTVIIATGCIHRKLGVPGEEEFAGRGVSYCAVCDGAFFRNKRLVVIGGGDSAVEEAIYLTQFASEVVIVHRRDELRAQKIIQDRAFANEKISFMWDTVVDEIVGNEMVVTGVKARNVKTGNEFDLAADGVFIYVGLDPLTAPFREAGLTNEAGWIPTDNEMKTNMPGVFAIGDVREKDLRQITTAVGDGGIAGQQVYKYLESLEETTA
Consensus [pKd Mean = 8.20]	-	2088 (s=0)	22 (s=0)	MYDVIVIGAGPSGMTAALYASRSNLSVLMIEQGAPGGQMNNTAEIENYPGFDSIMGPDLAYKMYESVSRFGTENAYGIVQDIKDHGSHKEVICEDKSYEGKTVIIATGCIHRKLGVPGEEEFAGRGVSYCAVCDGAFFRNKRLVVIGGGDSAVEEAIYLTQFASEVVIVHRRDELRAQKIIQDRAFANEKISFMWDTVVDEIVGNEMVVTGVKARNVKTGNEFDLAADGVFIYVGLDPLTAPFREAGLTNEAGWIPTDNEMKTNMPGVFAIGDVREKDLRQITTAVGDGGIAGQQVYKYLESLEETTA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	111	NE2	1	1	1[O],
HIS	111	CE1	1	1	1[O],
HIS	111	CD2	1	1	1[O],
ARG	112	CG	14	1	8[C], 3[O], 3[N],
ARG	112	NE	20	1	1[P], 3[N], 7[O], 9[C],
ARG	112	CZ	23	1	10[O], 9[C], 2[N], 2[P],
ARG	112	CD	21	1	6[O], 9[C], 4[N], 2[P],
LEU	114	CD1	12	1	5[N], 1[O], 6[C],
LEU	114	CD2	7	1	3[N], 4[C],
LEU	114	CG	10	1	5[C], 5[N],
VAL	116	CG1	3	1	1[C], 2[N],
VAL	132	CG1	2	1	2[C],
ILE	146	CG2	12	1	1[O], 6[C], 5[N],
ILE	146	CG1	3	1	2[N], 1[C],
ILE	146	CD1	3	1	1[C], 2[N],
ASP	150	OD1	22	1	2[P], 2[N], 10[C], 8[O],
ASP	150	OD2	25	1	2[P], 2[N], 11[C], 10[O],
ASP	150	CG	25	1	10[O], 11[C], 2[N], 2[P],
SER	151	OG	24	1	2[P], 1[N], 9[O], 12[C],
VAL	153	CG2	1	1	1[O],
GLU	154	OE2	9	1	2[N], 1[O], 6[C],
GLU	154	CG	8	1	1[N], 6[C], 1[O],
GLU	154	OE1	10	1	2[N], 1[O], 7[C],
GLU	154	CD	9	1	6[C], 1[O], 2[N],
GLU	155	CG	2	1	1[C], 1[O],
GLU	155	CD	7	1	1[P], 3[C], 3[O],
GLU	155	OE1	7	1	1[P], 3[O], 3[C],
GLU	155	OE2	11	1	1[P], 1[N], 4[O], 5[C],
TYR	158	CE2	1	1	1[C],
TYR	158	CZ	1	1	1[O],
VAL	169	CG1	2	1	1[N], 1[C],
HIS	170	CD2	13	1	5[O], 5[C], 1[P], 2[N],
HIS	170	NE2	16	1	2[N], 1[P], 7[C], 6[O],
HIS	170	CG	14	1	2[N], 1[P], 6[C], 5[O],
HIS	170	CE1	21	1	4[N], 1[P], 9[C], 7[O],
HIS	170	ND1	21	1	7[O], 10[C], 1[P], 3[N],
ARG	171	CG	20	1	9[C], 5[O], 1[P], 5[N],
ARG	171	NE	21	1	5[N], 1[P], 6[O], 9[C],
ARG	171	CD	21	1	6[O], 9[C], 1[P], 5[N],
ARG	171	CZ	22	1	6[O], 10[C], 1[P], 5[N],
ARG	172	CZ	16	1	7[C], 5[O], 1[P], 3[N],
ARG	172	NE	14	1	2[N], 1[P], 6[C], 5[O],
ARG	172	CD	8	1	2[C], 4[O], 1[N], 1[P],
ARG	172	CG	12	1	5[O], 4[C], 1[P], 2[N],
LEU	175	CD2	2	1	2[O],
ARG	176	NE	16	1	5[C], 9[O], 2[P],
ARG	176	CD	17	1	2[P], 5[C], 10[O],
ARG	176	CG	16	1	2[P], 9[O], 5[C],
ARG	176	CZ	18	1	2[P], 1[N], 6[C], 9[O],
GLN	178	CG	9	1	2[N], 2[O], 5[C],
GLN	178	OE1	7	1	1[N], 4[C], 2[O],
GLN	178	NE2	13	1	2[N], 2[O], 9[C],
GLN	178	CD	10	1	2[O], 6[C], 2[N],
ILE	180	CG2	1	1	1[O],
ILE	181	CG2	1	1	1[O],
ILE	181	CG1	6	1	1[N], 1[O], 4[C],
ILE	181	CD1	9	1	2[N], 1[O], 6[C],
VAL	198	CG2	2	1	1[N], 1[C],
VAL	198	CG1	7	1	3[N], 4[C],
VAL	199	CG2	2	1	1[N], 1[C],
ILE	232	CG2	11	1	5[N], 5[C], 1[O],
TYR	233	CD1	1	1	1[O],
TYR	233	CE2	1	1	1[O],
TYR	233	CG	3	1	1[P], 2[O],
TYR	233	CD2	3	1	2[O], 1[P],
VAL	234	CG1	21	1	10[C], 6[O], 5[N],
VAL	234	CG2	21	1	5[N], 6[O], 10[C],
LEU	236	CG	8	1	2[C], 5[O], 1[P],
LEU	236	CD2	4	1	1[C], 2[O], 1[P],
LEU	236	CD1	7	1	1[P], 4[O], 2[C],
TRP	254	NE1	8	1	3[O], 5[C],
TRP	254	CD1	5	1	2[O], 3[C],
TRP	254	CZ2	7	1	3[O], 4[C],
TRP	254	CE2	5	1	2[O], 3[C],
TRP	254	CG	1	1	1[C],
TRP	254	CD2	1	1	1[C],
LEU	279	CG	12	1	1[N], 4[O], 7[C],
LEU	279	CD1	12	1	7[C], 4[O], 1[N],
LEU	279	CD2	17	1	9[C], 6[O], 1[N], 1[P],
ARG	280	CZ	14	1	5[O], 7[C], 1[N], 1[P],
ARG	280	CG	4	1	1[O], 3[C],
ARG	280	NE	8	1	3[O], 4[C], 1[P],
ARG	280	CD	5	1	2[C], 3[O],
Total = 83


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