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: ANP_J_5(3C41) / Model_74(3C41/J) = [7.4]	Download	806.98	4.06	MIEFQNVSKIYKGGKVAVEDVNLSFEKGEFICFIGTSGSGKTTTMRMINRMTDPTQGKILIDGKSIQEIDPVELRRQIGYVIQSIGLMPHMTIRENITLVQKLLKVSQEERNKTAEKMIDLVELPREMLDRYPHELSGGQQQRIGVVRALAANQDIILMDEPFGALDPITRDSLQDLVKDLQERLGKTIVFVTHDMDEAIKLASRIAIMSEGRVIQFDTPENILRHPANDFVEELIGEDRLLQAKPNATRVGEVMLNTAITITPEKSLQEAIKLMREKRVDTLLVTDNSNVLKGFIDVETLNKKRGKVSSVGDILNKHVFYVKESAYLRDTLQRILKRGLKYVPVVDEQNKVVGILTRASLVDIVYDVIWGEDPATTDVAESATPEESKEV
Complex: ATP_C_3(1VCI) / Model_4(1VCI/A) = [4.2]	Download	961.09	10.19	MIEFQNVSKIYKGGKVAVEDVNLSFEKGEFICFIGTSGSGKTTTMRMINRMTDPTQGKILIDGKSIQEIDPVELRRQIGYVIQSIGLMPHMTIRENITLVQKLLKVSQEERNKTAEKMIDLVELPREMLDRYPHELSGGQQQRIGVVRALAANQDIILMDEPFGALDPITRDSLQDLVKDLQERLGKTIVFVTHDMDEAIKLASRIAIMSEGRVIQFDTPENILRHPANDFVEELIGEDRLLQAKPNATRVGEVMLNTAITITPEKSLQEAIKLMREKRVDTLLVTDNSNVLKGFIDVETLNKKRGKVSSVGDILNKHVFYVKESAYLRDTLQRILKRGLKYVPVVDEQNKVVGILTRASLVDIVYDVIWGEDPATTDVAESATPEESKEV
Complex: POP_A_9(2D62) / Model_154(2D62/A) = [3.1]	Download	641.34	5.58	MIEFQNVSKIYKGGKVAVEDVNLSFEKGEFICFIGTSGSGKTTTMRMINRMTDPTQGKILIDGKSIQEIDPVELRRQIGYVIQSIGLMPHMTIRENITLVQKLLKVSQEERNKTAEKMIDLVELPREMLDRYPHELSGGQQQRIGVVRALAANQDIILMDEPFGALDPITRDSLQDLVKDLQERLGKTIVFVTHDMDEAIKLASRIAIMSEGRVIQFDTPENILRHPANDFVEELIGEDRLLQAKPNATRVGEVMLNTAITITPEKSLQEAIKLMREKRVDTLLVTDNSNVLKGFIDVETLNKKRGKVSSVGDILNKHVFYVKESAYLRDTLQRILKRGLKYVPVVDEQNKVVGILTRASLVDIVYDVIWGEDPATTDVAESATPEESKEV
Consensus [pKd Mean = 4.90]	-	803 (s=130)	6 (s=2)	MIEFQNVSKIYKGGKVAVEDVNLSFEKGEFICFIGTSGSGKTTTMRMINRMTDPTQGKILIDGKSIQEIDPVELRRQIGYVIQSIGLMPHMTIRENITLVQKLLKVSQEERNKTAEKMIDLVELPREMLDRYPHELSGGQQQRIGVVRALAANQDIILMDEPFGALDPITRDSLQDLVKDLQERLGKTIVFVTHDMDEAIKLASRIAIMSEGRVIQFDTPENILRHPANDFVEELIGEDRLLQAKPNATRVGEVMLNTAITITPEKSLQEAIKLMREKRVDTLLVTDNSNVLKGFIDVETLNKKRGKVSSVGDILNKHVFYVKESAYLRDTLQRILKRGLKYVPVVDEQNKVVGILTRASLVDIVYDVIWGEDPATTDVAESATPEESKEV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	9	CD	4	3	2[C], 2[N],
LYS	9	CE	15	3	7[N], 7[C], 1[O],
LYS	9	CG	11	3	3[N], 6[C], 2[O],
LYS	9	NZ	6	3	3[N], 3[C],
TYR	11	CE1	48	3	15[O], 3[P], 20[C], 10[N],
TYR	11	CG	34	3	6[O], 10[N], 18[C],
TYR	11	CD2	30	3	10[N], 16[C], 4[O],
TYR	11	CE2	32	3	10[N], 16[C], 5[O], 1[P],
TYR	11	CZ	42	3	19[C], 10[N], 2[P], 11[O],
TYR	11	CD1	46	3	20[C], 10[N], 14[O], 2[P],
LYS	15	CG	25	3	6[O], 5[N], 14[C],
LYS	15	NZ	36	3	6[N], 16[C], 12[O], 2[P],
LYS	15	CD	32	3	7[N], 17[C], 8[O],
LYS	15	CE	31	3	14[C], 6[N], 10[O], 1[P],
VAL	18	CG2	16	3	3[C], 3[P], 10[O],
VAL	18	CG1	1	3	1[O],
THR	36	OG1	11	3	1[N], 7[O], 3[P],
THR	36	CG2	3	3	3[O],
SER	37	OG	38	3	8[P], 24[O], 5[C], 1[N],
SER	39	OG	35	3	1[N], 3[C], 8[P], 23[O],
LYS	41	CG	37	3	1[N], 2[C], 8[P], 26[O],
LYS	41	NZ	37	3	2[C], 1[N], 26[O], 8[P],
LYS	41	CE	34	3	25[O], 8[P], 1[N],
LYS	41	CD	32	3	1[N], 23[O], 8[P],
THR	42	OG1	39	3	3[C], 2[N], 8[P], 26[O],
THR	42	CG2	40	3	3[N], 4[C], 8[P], 25[O],
THR	43	CG2	36	3	6[N], 13[C], 14[O], 3[P],
THR	43	OG1	64	3	28[O], 7[P], 19[C], 10[N],
THR	44	CG2	1	3	1[O],
THR	44	OG1	9	3	3[P], 6[O],
ARG	46	NE	14	3	5[O], 1[P], 4[N], 4[C],
ARG	46	CD	17	3	3[C], 4[N], 3[P], 7[O],
ARG	46	CZ	19	3	7[O], 2[P], 4[N], 6[C],
ARG	46	CG	8	3	1[C], 1[N], 1[P], 5[O],
MET	47	CE	1	3	1[O],
THR	52	CG2	7	3	3[N], 4[C],
THR	52	OG1	5	3	3[N], 2[C],
GLN	83	CD	1	3	1[O],
GLN	83	OE1	3	3	1[P], 2[O],
ASP	160	OD1	25	3	1[N], 6[P], 18[O],
ASP	160	OD2	29	3	8[P], 20[O], 1[N],
ASP	160	CG	19	3	5[P], 13[O], 1[N],
GLU	161	OE2	11	3	3[P], 7[O], 1[N],
GLU	161	CD	10	3	7[O], 2[P], 1[N],
GLU	161	OE1	7	3	5[O], 1[P], 1[N],
GLU	161	CG	7	3	6[O], 1[P],
VAL	192	CG1	25	3	1[N], 7[P], 17[O],
VAL	192	CG2	11	3	9[O], 2[P],
HIS	194	CG	5	3	3[O], 2[P],
HIS	194	CD2	4	3	3[O], 1[P],
HIS	194	CE1	1	3	1[O],
HIS	194	ND1	2	3	2[O],
HIS	194	NE2	3	3	1[P], 2[O],
MET	209	CG	1	3	1[O],
MET	209	CE	12	3	3[P], 9[O],
MET	209	SD	7	3	7[O],
Total = 56


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