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: ATP_J_5(4YMU) / Model_55(4YMU/J) = [5.9]	Download	1051.92	16.89	MIEYKNVALRYTEKDVLRDVNLQIEDGEFMVLVGPSGSGKTTMLKMINRLLEPTDGNIYMDGKRIKDYDERELRLSTGYVLQAIALFPNLTVEENIALIPEMKGWTKEEIAQKTEELLAKVGLPVAEYGHRLPSELSGGEQQRVGIVRAMIGQPKILLMDEPFSALDAISRKQLQVLTKELHKEFGMTTIFVTHDTDEALKLADRIAVLQDGEIRQVSNPETILKAPATDFVADLFGGSIHD
Consensus [pKd Mean = 5.90]	-	1051 (s=0)	16 (s=0)	MIEYKNVALRYTEKDVLRDVNLQIEDGEFMVLVGPSGSGKTTMLKMINRLLEPTDGNIYMDGKRIKDYDERELRLSTGYVLQAIALFPNLTVEENIALIPEMKGWTKEEIAQKTEELLAKVGLPVAEYGHRLPSELSGGEQQRVGIVRAMIGQPKILLMDEPFSALDAISRKQLQVLTKELHKEFGMTTIFVTHDTDEALKLADRIAVLQDGEIRQVSNPETILKAPATDFVADLFGGSIHD

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	9	CG	10	1	5[N], 4[C], 1[O],
LEU	9	CD2	16	1	5[N], 8[C], 3[O],
LEU	9	CD1	4	1	2[C], 2[N],
TYR	11	CZ	21	1	5[N], 1[P], 10[C], 5[O],
TYR	11	CD2	17	1	5[N], 2[O], 10[C],
TYR	11	CG	19	1	5[N], 4[O], 10[C],
TYR	11	CD1	21	1	5[N], 5[O], 10[C], 1[P],
TYR	11	CE2	18	1	5[N], 3[O], 10[C],
TYR	11	CE1	22	1	6[O], 10[C], 1[P], 5[N],
THR	12	OG1	4	1	2[C], 2[N],
THR	12	CG2	3	1	2[N], 1[C],
LYS	14	CD	15	1	3[N], 9[C], 3[O],
LYS	14	CG	11	1	2[N], 6[C], 3[O],
LYS	14	CE	11	1	3[O], 6[C], 2[N],
LYS	14	NZ	13	1	3[N], 7[C], 3[O],
VAL	16	CG1	23	1	3[N], 8[C], 10[O], 2[P],
VAL	16	CG2	22	1	7[O], 10[C], 1[P], 4[N],
LEU	17	CD2	5	1	1[C], 1[P], 3[O],
LEU	17	CD1	1	1	1[O],
LEU	17	CG	2	1	1[O], 1[C],
PRO	35	CD	2	1	2[O],
PRO	35	CG	2	1	2[O],
SER	36	OG	18	1	4[C], 11[O], 3[P],
SER	38	OG	14	1	1[C], 3[P], 10[O],
LYS	40	CG	13	1	10[O], 3[P],
LYS	40	NZ	13	1	10[O], 3[P],
LYS	40	CE	12	1	9[O], 3[P],
LYS	40	CD	12	1	3[P], 9[O],
THR	41	CG2	16	1	2[N], 2[C], 3[P], 9[O],
THR	41	OG1	15	1	2[C], 10[O], 3[P],
THR	42	CG2	18	1	5[O], 8[C], 1[P], 4[N],
THR	42	OG1	27	1	5[N], 2[P], 10[C], 10[O],
LYS	45	CD	9	1	3[N], 2[O], 3[C], 1[P],
LYS	45	NZ	13	1	3[N], 1[P], 5[C], 4[O],
LYS	45	CG	5	1	2[O], 1[C], 1[P], 1[N],
LYS	45	CE	9	1	2[N], 1[P], 2[C], 4[O],
LEU	51	CG	9	1	1[O], 4[C], 4[N],
LEU	51	CD1	16	1	5[N], 6[C], 1[P], 4[O],
LEU	51	CD2	11	1	5[C], 1[O], 5[N],
GLN	82	CD	4	1	3[O], 1[P],
GLN	82	CG	1	1	1[O],
GLN	82	NE2	3	1	2[O], 1[P],
GLN	82	OE1	7	1	1[P], 6[O],
ASP	160	OD1	5	1	4[O], 1[P],
ASP	160	CG	5	1	4[O], 1[P],
ASP	160	OD2	10	1	7[O], 3[P],
GLU	161	CD	12	1	9[O], 3[P],
GLU	161	OE2	13	1	10[O], 3[P],
GLU	161	CG	9	1	2[P], 7[O],
GLU	161	OE1	13	1	10[O], 3[P],
SER	164	OG	3	1	2[O], 1[P],
VAL	192	CG1	12	1	3[P], 9[O],
VAL	192	CG2	5	1	4[O], 1[P],
HIS	194	CG	5	1	1[P], 4[O],
HIS	194	ND1	6	1	5[O], 1[P],
HIS	194	CE1	8	1	6[O], 2[P],
HIS	194	CD2	8	1	6[O], 2[P],
HIS	194	NE2	9	1	7[O], 2[P],
LEU	209	CG	1	1	1[O],
LEU	209	CD2	4	1	3[O], 1[P],
Total = 60


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