Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ATP_F_6(2FGK) / Model_138(2FGK/B) = [5.5]	Download	783.77	9.86	MQPKFNLPRHCVMSKVVLEAKDIYKHFDDGKSKVEVIKGLSLQVEAGQFVSIVGASGSGKSTLLHVLGGLDQPTKGQVFLNGQRFDNLGEAERGFQRNQYLGFVYQFHHLLPEFTALENVAMPLMLRADNQYKSVKAQAEYLLDRVGLSHRMDHKPGELSGGERQRVALARALVTKPAVVLADEPTGNLDRKTAVGIFELLTDLKKELNMAMLIVTHDEQLAQAADSILHMEDGLWVNGS
Complex: ANP_J_5(3C41) / Model_63(3C41/J) = [5.0]	Download	1331.23	5.88	MQPKFNLPRHCVMSKVVLEAKDIYKHFDDGKSKVEVIKGLSLQVEAGQFVSIVGASGSGKSTLLHVLGGLDQPTKGQVFLNGQRFDNLGEAERGFQRNQYLGFVYQFHHLLPEFTALENVAMPLMLRADNQYKSVKAQAEYLLDRVGLSHRMDHKPGELSGGERQRVALARALVTKPAVVLADEPTGNLDRKTAVGIFELLTDLKKELNMAMLIVTHDEQLAQAADSILHMEDGLWVNGS
Complex: 12D_A_2(3B5J) / Model_135(3B5J/A) = [4.9]	Download	721.85	5.50	MQPKFNLPRHCVMSKVVLEAKDIYKHFDDGKSKVEVIKGLSLQVEAGQFVSIVGASGSGKSTLLHVLGGLDQPTKGQVFLNGQRFDNLGEAERGFQRNQYLGFVYQFHHLLPEFTALENVAMPLMLRADNQYKSVKAQAEYLLDRVGLSHRMDHKPGELSGGERQRVALARALVTKPAVVLADEPTGNLDRKTAVGIFELLTDLKKELNMAMLIVTHDEQLAQAADSILHMEDGLWVNGS
Complex: 128_A_2(2PMK) / Model_130(2PMK/A) = [4.9]	Download	730.29	5.50	MQPKFNLPRHCVMSKVVLEAKDIYKHFDDGKSKVEVIKGLSLQVEAGQFVSIVGASGSGKSTLLHVLGGLDQPTKGQVFLNGQRFDNLGEAERGFQRNQYLGFVYQFHHLLPEFTALENVAMPLMLRADNQYKSVKAQAEYLLDRVGLSHRMDHKPGELSGGERQRVALARALVTKPAVVLADEPTGNLDRKTAVGIFELLTDLKKELNMAMLIVTHDEQLAQAADSILHMEDGLWVNGS
Complex: ADP_C_11(4HLU) / Model_123(4HLU/C) = [4.5]	Download	957.45	19.00	MQPKFNLPRHCVMSKVVLEAKDIYKHFDDGKSKVEVIKGLSLQVEAGQFVSIVGASGSGKSTLLHVLGGLDQPTKGQVFLNGQRFDNLGEAERGFQRNQYLGFVYQFHHLLPEFTALENVAMPLMLRADNQYKSVKAQAEYLLDRVGLSHRMDHKPGELSGGERQRVALARALVTKPAVVLADEPTGNLDRKTAVGIFELLTDLKKELNMAMLIVTHDEQLAQAADSILHMEDGLWVNGS
Consensus [pKd Mean = 4.96]	-	904 (s=229)	9 (s=5)	MQPKFNLPRHCVMSKVVLEAKDIYKHFDDGKSKVEVIKGLSLQVEAGQFVSIVGASGSGKSTLLHVLGGLDQPTKGQVFLNGQRFDNLGEAERGFQRNQYLGFVYQFHHLLPEFTALENVAMPLMLRADNQYKSVKAQAEYLLDRVGLSHRMDHKPGELSGGERQRVALARALVTKPAVVLADEPTGNLDRKTAVGIFELLTDLKKELNMAMLIVTHDEQLAQAADSILHMEDGLWVNGS

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	34	CG2	33	7	9[O], 7[N], 17[C],
VAL	34	CG1	42	7	24[C], 11[O], 7[N],
VAL	36	CG1	165	7	12[P], 67[C], 60[O], 26[N],
VAL	36	CG2	161	7	29[N], 49[O], 76[C], 7[P],
ILE	37	CD1	16	7	9[O], 2[P], 5[C],
ILE	37	CG1	29	7	16[O], 10[C], 3[P],
ILE	52	CG2	13	7	2[P], 11[O],
SER	56	OG	83	7	14[C], 14[P], 2[S], 3[N], 50[O],
SER	58	OG	76	7	17[P], 7[C], 50[O], 1[N], 1[S],
LYS	60	CE	68	7	17[P], 2[S], 48[O], 1[N],
LYS	60	CD	64	7	2[S], 1[N], 44[O], 17[P],
LYS	60	CG	80	7	6[C], 17[P], 2[S], 1[N], 54[O],
LYS	60	NZ	82	7	2[S], 1[N], 55[O], 7[C], 17[P],
SER	61	OG	111	7	2[S], 9[N], 58[O], 25[C], 17[P],
THR	62	CG2	117	7	52[C], 7[P], 20[N], 38[O],
THR	62	OG1	193	7	36[N], 71[O], 1[S], 71[C], 14[P],
LEU	64	CG	5	7	5[O],
LEU	64	CD1	5	7	5[O],
HIS	65	NE2	50	7	6[P], 11[C], 23[O], 10[N],
HIS	65	CG	38	7	8[C], 5[P], 11[N], 14[O],
HIS	65	CD2	35	7	3[P], 7[C], 17[O], 8[N],
HIS	65	CE1	75	7	18[N], 29[O], 20[C], 8[P],
HIS	65	ND1	75	7	23[C], 6[P], 19[N], 27[O],
ASP	71	CG	18	7	9[N], 9[C],
ASP	71	OD1	17	7	9[C], 8[N],
ASP	71	OD2	43	7	19[N], 4[O], 20[C],
GLN	72	OE1	4	7	2[C], 1[O], 1[N],
GLN	72	CG	1	7	1[N],
GLN	72	NE2	13	7	4[O], 4[N], 1[P], 4[C],
GLN	72	CD	6	7	2[N], 1[O], 3[C],
GLN	106	CG	7	7	1[P], 1[S], 5[O],
GLN	106	OE1	31	7	2[S], 21[O], 8[P],
GLN	106	CD	19	7	14[O], 2[S], 3[P],
GLN	106	NE2	13	7	2[P], 2[S], 9[O],
ASP	183	CG	29	7	1[N], 19[O], 1[S], 8[P],
ASP	183	OD1	43	7	2[S], 29[O], 1[N], 11[P],
ASP	183	OD2	44	7	2[S], 1[N], 28[O], 13[P],
GLU	184	CD	41	7	9[P], 2[S], 1[N], 29[O],
GLU	184	CG	28	7	2[S], 19[O], 7[P],
GLU	184	OE2	43	7	1[N], 31[O], 2[S], 9[P],
GLU	184	OE1	42	7	1[N], 29[O], 2[S], 10[P],
VAL	215	CG2	27	7	7[P], 19[O], 1[S],
VAL	215	CG1	43	7	2[S], 1[N], 29[O], 11[P],
HIS	217	NE2	24	7	16[O], 2[S], 6[P],
HIS	217	CE1	19	7	13[O], 2[S], 4[P],
HIS	217	CG	8	7	1[P], 1[S], 6[O],
HIS	217	CD2	15	7	2[S], 9[O], 4[P],
HIS	217	ND1	10	7	2[P], 1[S], 7[O],
MET	231	CG	9	7	8[O], 1[P],
MET	231	SD	25	7	20[O], 5[P],
MET	231	CE	28	7	20[O], 7[P], 1[C],
Total = 51


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