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: ADE_A_4(3PAO) / Model_26(3PAO/A) = [3.4]	Download	182.84	10.06	MNQVELIQALPKAELHVHIEGTFEPELMFAIAQRNQIQIPYKSVEEVKQAYNFHNLQSFLDIYYAGANVLVHEQDFYDLAWAYFEKCAEDRVVHTEMFFDPQTHTDRGIAFATVINGLKRACADAKDKFGISSQLIMCFLRHLSEEAAFETLEQALPFKEDIIAVGLDSSEVGHPPAKFERVFAKAREEGFLIVAHAGEEGPPEYVWEALDLLKVNRIDHGVRSEEDEQLMARLINEKMPLTVCPLSNLKLCVVKDMKDHNIRRLLQKGVHVTVNSDDPSYFGGYMNDNFFAIQQALDLTNDELKQLAINSFEASFISDEEKQKWISEIQKI
Complex: ES4_B_6(3PBM) / Model_27(3PBM/B) = [3.3]	Download	231.25	13.75	MNQVELIQALPKAELHVHIEGTFEPELMFAIAQRNQIQIPYKSVEEVKQAYNFHNLQSFLDIYYAGANVLVHEQDFYDLAWAYFEKCAEDRVVHTEMFFDPQTHTDRGIAFATVINGLKRACADAKDKFGISSQLIMCFLRHLSEEAAFETLEQALPFKEDIIAVGLDSSEVGHPPAKFERVFAKAREEGFLIVAHAGEEGPPEYVWEALDLLKVNRIDHGVRSEEDEQLMARLINEKMPLTVCPLSNLKLCVVKDMKDHNIRRLLQKGVHVTVNSDDPSYFGGYMNDNFFAIQQALDLTNDELKQLAINSFEASFISDEEKQKWISEIQKI
Complex: HPA_A_4(3PAN) / Model_2(3PAN/A) = [3.1]	Download	190.18	9.26	MNQVELIQALPKAELHVHIEGTFEPELMFAIAQRNQIQIPYKSVEEVKQAYNFHNLQSFLDIYYAGANVLVHEQDFYDLAWAYFEKCAEDRVVHTEMFFDPQTHTDRGIAFATVINGLKRACADAKDKFGISSQLIMCFLRHLSEEAAFETLEQALPFKEDIIAVGLDSSEVGHPPAKFERVFAKAREEGFLIVAHAGEEGPPEYVWEALDLLKVNRIDHGVRSEEDEQLMARLINEKMPLTVCPLSNLKLCVVKDMKDHNIRRLLQKGVHVTVNSDDPSYFGGYMNDNFFAIQQALDLTNDELKQLAINSFEASFISDEEKQKWISEIQKI
Consensus [pKd Mean = 3.27]	-	201 (s=21)	11 (s=1)	MNQVELIQALPKAELHVHIEGTFEPELMFAIAQRNQIQIPYKSVEEVKQAYNFHNLQSFLDIYYAGANVLVHEQDFYDLAWAYFEKCAEDRVVHTEMFFDPQTHTDRGIAFATVINGLKRACADAKDKFGISSQLIMCFLRHLSEEAAFETLEQALPFKEDIIAVGLDSSEVGHPPAKFERVFAKAREEGFLIVAHAGEEGPPEYVWEALDLLKVNRIDHGVRSEEDEQLMARLINEKMPLTVCPLSNLKLCVVKDMKDHNIRRLLQKGVHVTVNSDDPSYFGGYMNDNFFAIQQALDLTNDELKQLAINSFEASFISDEEKQKWISEIQKI

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	16	CE1	6	3	4[C], 1[O], 1[N],
HIS	16	CD2	4	3	2[C], 1[O], 1[N],
HIS	16	NE2	15	3	7[N], 6[C], 1[O],
HIS	18	ND1	24	3	12[C], 1[O], 10[N],
HIS	18	CE1	30	3	1[O], 15[C], 13[N],
HIS	18	CD2	24	3	10[N], 12[C], 1[O],
HIS	18	CG	21	3	7[N], 12[C], 1[O],
HIS	18	N	2	3	2[N],
HIS	18	CB	12	3	6[C], 6[N],
HIS	18	CA	6	3	3[C], 3[N],
HIS	18	NE2	30	3	15[C], 1[O], 13[N],
LEU	56	CG	16	3	10[C], 6[N],
LEU	56	CD2	16	3	10[C], 6[N],
LEU	56	CB	6	3	3[N], 3[C],
LEU	56	CD1	27	3	13[N], 1[O], 12[C],
PHE	59	CE1	6	3	3[N], 3[C],
PHE	59	CE2	30	3	15[C], 1[O], 13[N],
PHE	59	CZ	20	3	12[C], 1[O], 6[N],
PHE	59	CD2	25	3	1[O], 12[C], 11[N],
LEU	60	CB	1	3	1[N],
LEU	60	CD2	27	3	12[N], 15[C],
LEU	60	CD1	13	3	7[N], 6[C],
LEU	60	CG	19	3	11[C], 8[N],
TYR	63	CZ	15	3	6[N], 9[C],
TYR	63	CD1	12	3	6[C], 6[N],
TYR	63	CG	9	3	3[C], 6[N],
TYR	63	CB	3	3	3[C],
TYR	63	CE1	17	3	8[N], 9[C],
TYR	63	CD2	9	3	3[C], 6[N],
TYR	63	CE2	11	3	6[N], 5[C],
TYR	64	CE1	3	3	3[N],
TYR	64	CZ	3	3	3[N],
ASP	100	OD1	4	3	3[N], 1[C],
ASP	100	OD2	9	3	6[C], 3[N],
ASP	100	CG	5	3	3[N], 2[C],
LEU	167	O	1	3	1[C],
ASP	168	CG	25	3	14[C], 11[N],
ASP	168	CA	21	3	9[N], 12[C],
ASP	168	OD1	10	3	6[N], 4[C],
ASP	168	N	5	3	3[N], 2[C],
ASP	168	C	18	3	9[C], 9[N],
ASP	168	OD2	23	3	9[N], 14[C],
ASP	168	O	9	3	6[C], 3[N],
ASP	168	CB	28	3	15[C], 13[N],
SER	169	C	15	3	6[C], 9[N],
SER	169	CB	12	3	6[N], 6[C],
SER	169	N	27	3	15[C], 12[N],
SER	169	O	19	3	11[C], 8[N],
SER	169	CA	19	3	10[C], 9[N],
SER	169	OG	4	3	1[C], 3[N],
SER	170	C	1	3	1[C],
SER	170	N	6	3	3[N], 3[C],
SER	170	CA	6	3	3[C], 3[N],
GLU	171	N	3	3	3[C],
HIS	196	CD2	26	3	12[N], 12[C], 1[O],
HIS	196	NE2	30	3	15[C], 1[O], 13[N],
HIS	196	CG	21	3	7[N], 12[C], 1[O],
HIS	196	CB	10	3	6[C], 4[N],
HIS	196	ND1	19	3	1[O], 10[C], 7[N],
HIS	196	CE1	26	3	11[N], 1[O], 13[C],
GLU	199	CG	11	3	4[N], 6[C], 1[O],
GLU	199	CD	18	3	7[N], 9[C], 1[O],
GLU	199	OE1	21	3	7[N], 1[O], 12[C],
GLU	199	OE2	19	3	10[C], 1[O], 7[N],
GLU	199	CB	4	3	1[C], 3[N],
HIS	220	NE2	14	3	5[N], 1[O], 7[C],
HIS	220	ND1	7	3	4[C], 1[O], 2[N],
HIS	220	CG	7	3	3[C], 1[O], 3[N],
HIS	220	CD2	9	3	4[C], 1[O], 4[N],
HIS	220	CE1	12	3	5[N], 1[O], 6[C],
CYS	244	SG	3	3	1[N], 1[O], 1[C],
SER	247	OG	6	3	4[C], 1[O], 1[N],
SER	247	CB	3	3	1[N], 1[O], 1[C],
LEU	251	CD1	9	3	4[N], 4[C], 1[O],
ASP	277	CG	17	3	7[N], 8[C], 1[O],
ASP	277	CA	4	3	2[N], 1[C], 1[O],
ASP	277	C	6	3	4[N], 1[O], 1[C],
ASP	277	CB	7	3	1[O], 2[C], 4[N],
ASP	277	OD2	18	3	9[C], 1[O], 7[N],
ASP	277	OD1	23	3	12[C], 1[O], 9[N],
ASP	277	O	7	3	3[N], 4[C],
ASP	278	CB	6	3	3[C], 3[N],
ASP	278	OD2	25	3	11[N], 12[C], 1[O],
ASP	278	CG	21	3	1[O], 12[C], 7[N],
ASP	278	N	3	3	3[N],
ASP	278	OD1	20	3	1[O], 11[C], 7[N],
ASP	278	CA	3	3	3[N],
PHE	282	CZ	5	3	3[N], 1[C], 1[O],
PHE	282	CE2	6	3	1[C], 1[O], 4[N],
Total = 89


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