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: ANP_J_5(3C41) / Model_45(3C41/J) = [6.7]	Download	1070.08	7.00	MTNLNLNINQNDVELIPENHPESQEPVVGAEILIEQLYKFYGEVKVLEDLNLHIQPGEFLAIVGRSGCGKSTLLRLIAQLEKASFGEIKFKSARHLREGITNDDIRVMFQDPRLLPWRNILQNVQLGLPKSQHALAEELLEKVGLKEKAGQWPSQLSGGQRQRTALARALSHTPRILLLDEPLGALDALTRLEMQSLIERLWKEQGFTAILVTHDVSEAVQLADRIILLDKGQIAQSFQVNLPRPRKKSITFAQLEQQVLDAVLAT
Complex: AT4_A_5(2OLK) / Model_55(2OLK/A) = [6.2]	Download	1085.81	8.06	MTNLNLNINQNDVELIPENHPESQEPVVGAEILIEQLYKFYGEVKVLEDLNLHIQPGEFLAIVGRSGCGKSTLLRLIAQLEKASFGEIKFKSARHLREGITNDDIRVMFQDPRLLPWRNILQNVQLGLPKSQHALAEELLEKVGLKEKAGQWPSQLSGGQRQRTALARALSHTPRILLLDEPLGALDALTRLEMQSLIERLWKEQGFTAILVTHDVSEAVQLADRIILLDKGQIAQSFQVNLPRPRKKSITFAQLEQQVLDAVLAT
Complex: ATP_J_5(4YMU) / Model_62(4YMU/J) = [5.7]	Download	832.14	9.38	MTNLNLNINQNDVELIPENHPESQEPVVGAEILIEQLYKFYGEVKVLEDLNLHIQPGEFLAIVGRSGCGKSTLLRLIAQLEKASFGEIKFKSARHLREGITNDDIRVMFQDPRLLPWRNILQNVQLGLPKSQHALAEELLEKVGLKEKAGQWPSQLSGGQRQRTALARALSHTPRILLLDEPLGALDALTRLEMQSLIERLWKEQGFTAILVTHDVSEAVQLADRIILLDKGQIAQSFQVNLPRPRKKSITFAQLEQQVLDAVLAT
Complex: 12D_A_2(3B5J) / Model_102(3B5J/A) = [5.6]	Download	660.40	1.25	MTNLNLNINQNDVELIPENHPESQEPVVGAEILIEQLYKFYGEVKVLEDLNLHIQPGEFLAIVGRSGCGKSTLLRLIAQLEKASFGEIKFKSARHLREGITNDDIRVMFQDPRLLPWRNILQNVQLGLPKSQHALAEELLEKVGLKEKAGQWPSQLSGGQRQRTALARALSHTPRILLLDEPLGALDALTRLEMQSLIERLWKEQGFTAILVTHDVSEAVQLADRIILLDKGQIAQSFQVNLPRPRKKSITFAQLEQQVLDAVLAT
Complex: 128_A_2(2PMK) / Model_100(2PMK/A) = [5.4]	Download	480.07	1.25	MTNLNLNINQNDVELIPENHPESQEPVVGAEILIEQLYKFYGEVKVLEDLNLHIQPGEFLAIVGRSGCGKSTLLRLIAQLEKASFGEIKFKSARHLREGITNDDIRVMFQDPRLLPWRNILQNVQLGLPKSQHALAEELLEKVGLKEKAGQWPSQLSGGQRQRTALARALSHTPRILLLDEPLGALDALTRLEMQSLIERLWKEQGFTAILVTHDVSEAVQLADRIILLDKGQIAQSFQVNLPRPRKKSITFAQLEQQVLDAVLAT
Consensus [pKd Mean = 5.92]	-	825 (s=234)	5 (s=3)	MTNLNLNINQNDVELIPENHPESQEPVVGAEILIEQLYKFYGEVKVLEDLNLHIQPGEFLAIVGRSGCGKSTLLRLIAQLEKASFGEIKFKSARHLREGITNDDIRVMFQDPRLLPWRNILQNVQLGLPKSQHALAEELLEKVGLKEKAGQWPSQLSGGQRQRTALARALSHTPRILLLDEPLGALDALTRLEMQSLIERLWKEQGFTAILVTHDVSEAVQLADRIILLDKGQIAQSFQVNLPRPRKKSITFAQLEQQVLDAVLAT

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TYR	41	CB	43	7	19[N], 22[C], 2[O],
TYR	41	C	6	7	3[N], 3[C],
TYR	41	CE1	65	7	20[N], 8[O], 37[C],
TYR	41	CD2	46	7	23[C], 3[O], 20[N],
TYR	41	N	3	7	1[C], 2[N],
TYR	41	CE2	48	7	4[O], 24[C], 20[N],
TYR	41	CA	16	7	8[N], 8[C],
TYR	41	CZ	53	7	20[N], 6[O], 27[C],
TYR	41	CD1	61	7	35[C], 6[O], 20[N],
TYR	41	CG	50	7	26[C], 4[O], 20[N],
TYR	41	O	8	7	4[N], 4[C],
VAL	44	CG2	5	7	3[O], 1[C], 1[N],
VAL	44	CB	7	7	1[N], 3[O], 3[C],
VAL	44	CG1	25	7	9[O], 14[C], 2[N],
VAL	46	C	3	7	3[C],
VAL	46	CG2	82	7	15[N], 42[C], 25[O],
VAL	46	N	3	7	1[C], 2[O],
VAL	46	CG1	81	7	9[N], 36[C], 30[O], 6[P],
VAL	46	O	7	7	7[C],
VAL	46	CB	45	7	24[C], 17[O], 4[N],
VAL	46	CA	19	7	8[O], 11[C],
GLY	64	O	11	7	11[O],
GLY	64	C	10	7	10[O],
ARG	65	N	4	7	4[O],
ARG	65	C	30	7	10[P], 18[O], 1[S], 1[N],
ARG	65	O	40	7	10[P], 27[O], 2[S], 1[N],
ARG	65	CA	4	7	4[O],
SER	66	CB	32	7	2[S], 1[N], 20[O], 9[P],
SER	66	CA	41	7	1[N], 2[S], 10[P], 28[O],
SER	66	N	31	7	10[P], 18[O], 2[S], 1[N],
SER	66	OG	29	7	2[N], 2[S], 19[O], 6[P],
SER	66	C	48	7	1[C], 10[P], 32[O], 2[S], 3[N],
SER	66	O	40	7	1[S], 2[N], 10[P], 27[O],
GLY	67	C	104	7	1[S], 3[N], 26[C], 16[P], 58[O],
GLY	67	CA	124	7	73[O], 17[P], 30[C], 3[N], 1[S],
GLY	67	N	102	7	3[N], 2[S], 17[P], 59[O], 21[C],
GLY	67	O	95	7	2[N], 1[S], 29[C], 49[O], 14[P],
CYS	68	CA	46	7	27[O], 11[P], 6[C], 1[N], 1[S],
CYS	68	CB	25	7	18[O], 7[P],
CYS	68	C	61	7	10[C], 37[O], 14[P],
CYS	68	O	29	7	4[P], 20[O], 5[C],
CYS	68	SG	14	7	12[O], 2[P],
CYS	68	N	83	7	1[S], 1[N], 46[O], 17[P], 18[C],
GLY	69	O	54	7	14[P], 35[O], 5[C],
GLY	69	CA	78	7	14[C], 14[P], 50[O],
GLY	69	C	66	7	6[C], 46[O], 14[P],
GLY	69	N	82	7	1[S], 1[N], 17[C], 14[P], 49[O],
LYS	70	CG	37	7	7[P], 29[O], 1[S],
LYS	70	CD	30	7	1[S], 21[O], 8[P],
LYS	70	CA	47	7	14[P], 33[O],
LYS	70	C	50	7	14[P], 36[O],
LYS	70	O	24	7	5[P], 19[O],
LYS	70	CB	52	7	1[N], 2[S], 36[O], 13[P],
LYS	70	NZ	47	7	34[O], 10[P], 1[N], 2[S],
LYS	70	N	70	7	1[N], 1[S], 6[C], 48[O], 14[P],
LYS	70	CE	43	7	10[P], 30[O], 2[S], 1[N],
SER	71	N	65	7	1[N], 2[S], 48[O], 14[P],
SER	71	O	17	7	16[O], 1[P],
SER	71	C	40	7	28[O], 12[P],
SER	71	CB	66	7	49[O], 14[P], 2[S], 1[N],
SER	71	OG	64	7	2[C], 17[P], 41[O], 2[N], 2[S],
SER	71	CA	53	7	14[P], 39[O],
THR	72	O	1	7	1[O],
THR	72	OG1	108	7	15[N], 49[C], 37[O], 7[P],
THR	72	N	55	7	6[C], 14[P], 35[O],
THR	72	CA	34	7	4[C], 7[P], 22[O], 1[N],
THR	72	CG2	19	7	2[N], 5[C], 9[O], 3[P],
THR	72	CB	60	7	7[P], 35[O], 15[C], 3[N],
THR	72	C	7	7	7[O],
LEU	73	N	8	7	8[O],
ARG	75	CD	7	7	2[C], 5[N],
ARG	75	NE	24	7	8[C], 8[O], 8[N],
ARG	75	CZ	43	7	4[P], 11[O], 14[C], 14[N],
GLU	81	CG	3	7	3[N],
GLU	81	CD	15	7	9[N], 6[C],
GLU	81	OE2	30	7	13[C], 17[N],
GLU	81	OE1	15	7	7[C], 8[N],
GLN	110	OE1	2	7	1[O], 1[S],
ASP	180	CG	3	7	3[O],
ASP	180	OD1	5	7	4[O], 1[S],
ASP	180	OD2	4	7	4[O],
GLU	181	OE2	25	7	1[S], 6[P], 18[O],
GLU	181	CG	5	7	3[O], 1[P], 1[S],
GLU	181	OE1	19	7	4[P], 14[O], 1[S],
GLU	181	CB	2	7	2[O],
GLU	181	CD	20	7	15[O], 4[P], 1[S],
VAL	212	CG2	1	7	1[O],
VAL	212	CG1	11	7	2[P], 9[O],
HIS	214	CG	1	7	1[O],
HIS	214	NE2	7	7	1[S], 5[O], 1[P],
HIS	214	CD2	3	7	2[O], 1[P],
HIS	214	ND1	3	7	2[O], 1[P],
HIS	214	CE1	6	7	5[O], 1[P],
LEU	229	CD1	3	7	3[O],
Total = 94


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