Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ADP_B_2(2FFA) / Model_74(2FFA/A) = [6.9]	Download	1116.82	12.69	MKSIIDVKNLSFRYKENQNYYDVKDITFHVKRGEWLSIVGHNGSGKSTTVRLIDGLLEAESGEIVIDGQRLTEENVWNIRRQIGMVFQNPDNQFVGATVEDDVAFGLENQGLSRQEMKKRVEEALALVGMLDFKKREPARLSGGQKQRVAIAGVVALRPAILILDEATSMLDPEGRRELIGTVKGIRKDYDMTVISITHDLEEVAMSDRVLVMKKGEIESTSSPRELFSRNDLDQIGLDDPFANQLKKSLSQNGYDLPENYLTESELEDKLWELL
Complex: ATP_F_6(2FGK) / Model_51(2FGK/B) = [6.4]	Download	1318.02	11.63	MKSIIDVKNLSFRYKENQNYYDVKDITFHVKRGEWLSIVGHNGSGKSTTVRLIDGLLEAESGEIVIDGQRLTEENVWNIRRQIGMVFQNPDNQFVGATVEDDVAFGLENQGLSRQEMKKRVEEALALVGMLDFKKREPARLSGGQKQRVAIAGVVALRPAILILDEATSMLDPEGRRELIGTVKGIRKDYDMTVISITHDLEEVAMSDRVLVMKKGEIESTSSPRELFSRNDLDQIGLDDPFANQLKKSLSQNGYDLPENYLTESELEDKLWELL
Complex: 12D_A_2(3B5J) / Model_48(3B5J/A) = [6.1]	Download	1415.21	12.69	MKSIIDVKNLSFRYKENQNYYDVKDITFHVKRGEWLSIVGHNGSGKSTTVRLIDGLLEAESGEIVIDGQRLTEENVWNIRRQIGMVFQNPDNQFVGATVEDDVAFGLENQGLSRQEMKKRVEEALALVGMLDFKKREPARLSGGQKQRVAIAGVVALRPAILILDEATSMLDPEGRRELIGTVKGIRKDYDMTVISITHDLEEVAMSDRVLVMKKGEIESTSSPRELFSRNDLDQIGLDDPFANQLKKSLSQNGYDLPENYLTESELEDKLWELL
Complex: ANP_J_5(3C41) / Model_69(3C41/J) = [4.7]	Download	566.56	-0.07	MKSIIDVKNLSFRYKENQNYYDVKDITFHVKRGEWLSIVGHNGSGKSTTVRLIDGLLEAESGEIVIDGQRLTEENVWNIRRQIGMVFQNPDNQFVGATVEDDVAFGLENQGLSRQEMKKRVEEALALVGMLDFKKREPARLSGGQKQRVAIAGVVALRPAILILDEATSMLDPEGRRELIGTVKGIRKDYDMTVISITHDLEEVAMSDRVLVMKKGEIESTSSPRELFSRNDLDQIGLDDPFANQLKKSLSQNGYDLPENYLTESELEDKLWELL
Consensus [pKd Mean = 6.02]	-	1104 (s=328)	9 (s=5)	MKSIIDVKNLSFRYKENQNYYDVKDITFHVKRGEWLSIVGHNGSGKSTTVRLIDGLLEAESGEIVIDGQRLTEENVWNIRRQIGMVFQNPDNQFVGATVEDDVAFGLENQGLSRQEMKKRVEEALALVGMLDFKKREPARLSGGQKQRVAIAGVVALRPAILILDEATSMLDPEGRRELIGTVKGIRKDYDMTVISITHDLEEVAMSDRVLVMKKGEIESTSSPRELFSRNDLDQIGLDDPFANQLKKSLSQNGYDLPENYLTESELEDKLWELL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	12	CE2	42	4	5[O], 15[N], 22[C],
PHE	12	CD2	27	4	8[N], 14[C], 5[O],
PHE	12	CZ	27	4	1[O], 13[N], 13[C],
TYR	14	CD2	57	4	13[O], 1[P], 15[N], 28[C],
TYR	14	CG	60	4	16[N], 30[C], 14[O],
TYR	14	CZ	71	4	3[P], 22[O], 30[C], 16[N],
TYR	14	CE1	71	4	20[O], 3[P], 16[N], 32[C],
TYR	14	CD1	65	4	16[O], 2[P], 16[N], 31[C],
TYR	14	CE2	66	4	15[N], 30[C], 3[P], 18[O],
LYS	15	CG	17	4	9[N], 8[C],
LYS	15	CD	13	4	7[N], 6[C],
LYS	15	NZ	16	4	7[N], 9[C],
LYS	15	CE	18	4	1[O], 8[N], 9[C],
GLN	18	OE1	23	4	3[O], 12[C], 8[N],
GLN	18	CD	20	4	7[N], 11[C], 2[O],
GLN	18	NE2	21	4	4[O], 8[N], 9[C],
GLN	18	CG	18	4	2[O], 7[N], 9[C],
ASN	19	CG	11	4	6[O], 1[N], 4[C],
ASN	19	ND2	16	4	8[O], 6[C], 2[N],
ASN	19	OD1	5	4	1[N], 2[C], 2[O],
TYR	21	CG	68	4	19[O], 3[P], 33[C], 13[N],
TYR	21	CD2	78	4	24[O], 3[P], 15[N], 36[C],
TYR	21	CZ	67	4	1[P], 14[O], 16[N], 36[C],
TYR	21	CE2	79	4	36[C], 18[N], 3[P], 22[O],
TYR	21	CD1	63	4	15[N], 32[C], 16[O],
TYR	21	CE1	63	4	14[O], 16[N], 33[C],
VAL	23	CG2	20	4	2[P], 10[O], 8[C],
ILE	38	CG2	7	4	6[O], 1[P],
HIS	41	CE1	4	4	3[O], 1[P],
HIS	41	ND1	6	4	2[P], 4[O],
HIS	41	CG	6	4	1[P], 5[O],
HIS	41	CD2	1	4	1[O],
ASN	42	OD1	31	4	1[N], 24[O], 6[P],
ASN	42	CG	31	4	2[N], 6[P], 23[O],
ASN	42	ND2	21	4	2[N], 13[O], 6[P],
SER	44	OG	47	4	10[P], 32[O], 4[C], 1[N],
LYS	46	CD	37	4	10[P], 26[O], 1[N],
LYS	46	CG	47	4	4[C], 1[N], 10[P], 32[O],
LYS	46	CE	40	4	29[O], 10[P], 1[N],
LYS	46	NZ	48	4	1[N], 4[C], 33[O], 10[P],
SER	47	OG	66	4	10[P], 34[O], 8[N], 14[C],
THR	48	CG2	73	4	13[N], 33[C], 23[O], 4[P],
THR	48	OG1	111	4	41[C], 21[N], 8[P], 41[O],
THR	49	OG1	14	4	11[O], 3[P],
VAL	50	CG2	2	4	2[O],
ARG	51	CD	49	4	15[N], 15[C], 15[O], 4[P],
ARG	51	CZ	83	4	6[P], 25[O], 19[N], 33[C],
ARG	51	CG	25	4	7[N], 6[C], 9[O], 3[P],
ARG	51	NE	65	4	22[C], 17[N], 4[P], 22[O],
LEU	57	CG	19	4	9[C], 10[N],
LEU	57	CD1	36	4	18[N], 18[C],
LEU	57	CD2	22	4	3[O], 9[C], 10[N],
GLN	88	NE2	6	4	1[P], 5[O],
GLN	88	CG	4	4	1[P], 3[O],
GLN	88	CD	8	4	1[P], 7[O],
GLN	88	OE1	14	4	10[O], 4[P],
ASP	165	OD2	18	4	1[N], 11[O], 6[P],
ASP	165	CG	12	4	1[N], 3[P], 8[O],
ASP	165	OD1	19	4	1[N], 5[P], 13[O],
GLU	166	OE2	30	4	7[P], 22[O], 1[N],
GLU	166	CG	19	4	15[O], 4[P],
GLU	166	CD	27	4	1[N], 6[P], 20[O],
GLU	166	OE1	24	4	5[P], 18[O], 1[N],
ILE	197	CG1	15	4	11[O], 4[P],
ILE	197	CD1	27	4	19[O], 8[P],
ILE	197	CG2	26	4	1[N], 19[O], 6[P],
HIS	199	NE2	12	4	9[O], 3[P],
HIS	199	CD2	10	4	3[P], 7[O],
HIS	199	ND1	8	4	6[O], 2[P],
HIS	199	CE1	10	4	2[P], 8[O],
HIS	199	CG	6	4	1[P], 5[O],
MET	213	CE	19	4	2[C], 12[O], 5[P],
MET	213	SD	15	4	12[O], 3[P],
MET	213	CG	4	4	4[O],
Total = 74


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