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: CDM_A_2(3PYE) / Model_5(3PYE/A) = [4.5]	Download	1667.61	7.33	MGERMELIEKAPAKINLGLDVLYRRQDGYHELEMVMSSVNLADHLFFEEITEDKIIVETNKAFLPVDERNNVYQAALLLKNKYNIKTGVKIFVKKNIPVAAGLGGGSTDCAAALRGINQLWNLGCSLEELAEIGLEVGTDVPYCVYGSTAFVGGKGEEIQVLPSMPQCWVVLVKPRMSVSTRTVFREVDTQAIQHQDIHGLAEAIREQDYQQMIKKMGNSLEDITGKRHPVIHQIKERMIKYGADAALMSGSGPTVFALCQHYSRAQRVYNGLKGFCEEVYLVRTLQ
Consensus [pKd Mean = 4.50]	-	1667 (s=0)	7 (s=0)	MGERMELIEKAPAKINLGLDVLYRRQDGYHELEMVMSSVNLADHLFFEEITEDKIIVETNKAFLPVDERNNVYQAALLLKNKYNIKTGVKIFVKKNIPVAAGLGGGSTDCAAALRGINQLWNLGCSLEELAEIGLEVGTDVPYCVYGSTAFVGGKGEEIQVLPSMPQCWVVLVKPRMSVSTRTVFREVDTQAIQHQDIHGLAEAIREQDYQQMIKKMGNSLEDITGKRHPVIHQIKERMIKYGADAALMSGSGPTVFALCQHYSRAQRVYNGLKGFCEEVYLVRTLQ

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	14	CD	1	1	1[O],
LYS	14	CE	4	1	1[O], 3[C],
LYS	14	NZ	7	1	4[C], 3[O],
LYS	14	CG	1	1	1[O],
ASN	16	OD1	2	1	1[O], 1[C],
ASN	16	CG	2	1	1[C], 1[O],
ASN	16	ND2	5	1	2[O], 3[C],
LEU	19	CD1	4	1	2[C], 2[O],
LEU	19	CG	4	1	2[O], 2[C],
LEU	19	CD2	5	1	2[O], 1[N], 2[C],
VAL	21	CG2	4	1	1[O], 1[C], 2[N],
VAL	21	CG1	5	1	1[O], 2[C], 2[N],
ARG	24	CG	5	1	2[C], 1[N], 2[O],
ARG	24	NE	2	1	2[O],
ARG	24	CD	4	1	2[O], 2[C],
ARG	25	NE	2	1	2[N],
ARG	25	CD	2	1	2[N],
ARG	25	CZ	4	1	2[C], 2[N],
TYR	29	CD2	20	1	1[P], 3[N], 9[C], 7[O],
TYR	29	CE2	21	1	8[O], 3[N], 1[P], 9[C],
TYR	29	CE1	27	1	12[O], 10[C], 3[N], 2[P],
TYR	29	CG	21	1	9[C], 1[P], 3[N], 8[O],
TYR	29	CD1	27	1	12[O], 10[C], 3[N], 2[P],
TYR	29	CZ	26	1	10[C], 2[P], 3[N], 11[O],
HIS	30	ND1	16	1	5[O], 3[N], 8[C],
HIS	30	CG	12	1	3[O], 3[N], 6[C],
HIS	30	NE2	11	1	2[O], 6[C], 3[N],
HIS	30	CD2	11	1	2[O], 3[N], 6[C],
HIS	30	CE1	15	1	4[O], 8[C], 3[N],
GLU	31	CG	1	1	1[N],
LEU	32	CD1	17	1	9[C], 3[N], 5[O],
LEU	32	CD2	15	1	3[O], 9[C], 3[N],
LEU	32	CG	15	1	3[O], 9[C], 3[N],
MET	34	SD	7	1	2[O], 1[N], 4[C],
MET	34	CG	5	1	2[O], 3[C],
MET	34	CE	7	1	4[C], 1[N], 2[O],
MET	36	SD	2	1	1[O], 1[C],
MET	36	CE	2	1	1[C], 1[O],
SER	107	OG	1	1	1[O],
THR	139	CG2	19	1	8[C], 1[N], 2[P], 8[O],
THR	139	OG1	19	1	2[P], 1[N], 8[C], 8[O],
ASP	140	OD2	11	1	5[O], 1[P], 5[C],
ASP	140	CG	9	1	4[O], 5[C],
ASP	140	OD1	9	1	5[C], 4[O],
SER	180	OG	4	1	2[O], 2[C],
THR	181	OG1	31	1	13[O], 2[N], 2[P], 14[C],
THR	181	CG2	20	1	8[O], 1[N], 1[P], 10[C],
ARG	182	CG	21	1	8[C], 2[P], 1[N], 10[O],
ARG	182	NE	18	1	6[C], 2[P], 1[N], 9[O],
ARG	182	CD	15	1	7[O], 2[P], 1[N], 5[C],
ARG	182	CZ	15	1	8[O], 2[P], 5[C],
PHE	185	CE1	30	1	11[O], 2[P], 3[N], 14[C],
PHE	185	CD1	29	1	14[C], 1[P], 3[N], 11[O],
PHE	185	CE2	24	1	7[O], 3[N], 14[C],
PHE	185	CD2	21	1	13[C], 3[N], 5[O],
PHE	185	CG	23	1	13[C], 3[N], 7[O],
PHE	185	CZ	29	1	11[O], 14[C], 3[N], 1[P],
ARG	186	CD	1	1	1[O],
ARG	186	CG	5	1	3[O], 2[C],
ARG	186	NE	3	1	1[C], 2[O],
ARG	186	CZ	2	1	2[O],
ASP	189	OD1	1	1	1[O],
ASP	189	CG	2	1	2[O],
ASP	189	OD2	4	1	2[C], 2[O],
LEU	221	CD2	3	1	2[O], 1[C],
LEU	221	CD1	6	1	4[C], 2[O],
LEU	221	CG	2	1	1[O], 1[C],
SER	252	OG	9	1	4[O], 5[C],
Total = 68


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