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_A_7(4YMU) / Model_32(4YMU/A) = [7.3]	Download	1127.55	1.00	MIELKQVSKSFGERELFSNLSMTFEAGKVYALIGSSGSGKTTLMNMIGKLEPYDGTIFYRGKDLANYKSSDFFRHELGYLFQNFGLIENQSIEENLKLGLIGQKLSRSEQRLRQKQALEQVGLVYLDLDKRIFELSGGESQRVALAKIILKNPPFILADEPTASIDPATSQLIMEILLSLRDDNRLIIIATHNPAIWEMADEVFTMDHLK
Complex: ANP_K_6(3C41) / Model_34(3C41/K) = [7.2]	Download	1459.12	0.24	MIELKQVSKSFGERELFSNLSMTFEAGKVYALIGSSGSGKTTLMNMIGKLEPYDGTIFYRGKDLANYKSSDFFRHELGYLFQNFGLIENQSIEENLKLGLIGQKLSRSEQRLRQKQALEQVGLVYLDLDKRIFELSGGESQRVALAKIILKNPPFILADEPTASIDPATSQLIMEILLSLRDDNRLIIIATHNPAIWEMADEVFTMDHLK
Complex: AT4_B_6(2OLK) / Model_45(2OLK/B) = [5.2]	Download	972.72	0.29	MIELKQVSKSFGERELFSNLSMTFEAGKVYALIGSSGSGKTTLMNMIGKLEPYDGTIFYRGKDLANYKSSDFFRHELGYLFQNFGLIENQSIEENLKLGLIGQKLSRSEQRLRQKQALEQVGLVYLDLDKRIFELSGGESQRVALAKIILKNPPFILADEPTASIDPATSQLIMEILLSLRDDNRLIIIATHNPAIWEMADEVFTMDHLK
Complex: AGS_B_6(3C4J) / Model_35(3C4J/B) = [4.8]	Download	1286.98	3.24	MIELKQVSKSFGERELFSNLSMTFEAGKVYALIGSSGSGKTTLMNMIGKLEPYDGTIFYRGKDLANYKSSDFFRHELGYLFQNFGLIENQSIEENLKLGLIGQKLSRSEQRLRQKQALEQVGLVYLDLDKRIFELSGGESQRVALAKIILKNPPFILADEPTASIDPATSQLIMEILLSLRDDNRLIIIATHNPAIWEMADEVFTMDHLK
Complex: ADP_B_6(2OLJ) / Model_46(2OLJ/B) = [4.6]	Download	912.08	0.00	MIELKQVSKSFGERELFSNLSMTFEAGKVYALIGSSGSGKTTLMNMIGKLEPYDGTIFYRGKDLANYKSSDFFRHELGYLFQNFGLIENQSIEENLKLGLIGQKLSRSEQRLRQKQALEQVGLVYLDLDKRIFELSGGESQRVALAKIILKNPPFILADEPTASIDPATSQLIMEILLSLRDDNRLIIIATHNPAIWEMADEVFTMDHLK
Consensus [pKd Mean = 5.82]	-	1151 (s=201)	0 (s=1)	MIELKQVSKSFGERELFSNLSMTFEAGKVYALIGSSGSGKTTLMNMIGKLEPYDGTIFYRGKDLANYKSSDFFRHELGYLFQNFGLIENQSIEENLKLGLIGQKLSRSEQRLRQKQALEQVGLVYLDLDKRIFELSGGESQRVALAKIILKNPPFILADEPTASIDPATSQLIMEILLSLRDDNRLIIIATHNPAIWEMADEVFTMDHLK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	9	NZ	27	5	14[C], 13[N],
LYS	9	CE	46	5	21[N], 23[C], 2[O],
LYS	9	CD	7	5	3[C], 4[N],
LYS	9	CG	24	5	8[N], 10[C], 6[O],
PHE	11	CG	95	5	20[O], 50[C], 25[N],
PHE	11	CD1	79	5	43[C], 11[O], 25[N],
PHE	11	CD2	107	5	25[N], 50[C], 27[O], 5[P],
PHE	11	CE1	79	5	41[C], 13[O], 25[N],
PHE	11	CZ	103	5	25[N], 50[C], 23[O], 5[P],
PHE	11	CE2	112	5	50[C], 32[O], 5[P], 25[N],
ARG	14	CZ	73	5	16[N], 18[O], 39[C],
ARG	14	NE	73	5	15[N], 17[O], 41[C],
ARG	14	CG	60	5	10[N], 34[C], 16[O],
ARG	14	CD	80	5	45[C], 1[P], 18[O], 16[N],
LEU	16	CD1	115	5	19[N], 45[C], 42[O], 9[P],
LEU	16	CD2	127	5	50[C], 44[O], 9[P], 24[N],
LEU	16	CG	117	5	19[N], 43[O], 9[P], 46[C],
PHE	17	CE1	67	5	17[C], 33[O], 10[P], 7[N],
PHE	17	CG	19	5	4[P], 9[O], 6[C],
PHE	17	CD2	17	5	10[O], 4[P], 3[C],
PHE	17	CZ	58	5	12[C], 35[O], 10[P], 1[N],
PHE	17	CE2	40	5	9[P], 25[O], 6[C],
PHE	17	CD1	37	5	10[C], 6[P], 21[O],
LEU	32	CD2	3	5	2[O], 1[P],
LEU	32	CG	1	5	1[O],
SER	35	OG	22	5	13[O], 7[P], 1[N], 1[S],
SER	36	OG	57	5	1[N], 2[S], 8[C], 35[O], 11[P],
SER	38	OG	53	5	1[N], 1[S], 13[P], 34[O], 4[C],
LYS	40	NZ	59	5	40[O], 13[P], 3[C], 1[N], 2[S],
LYS	40	CD	48	5	13[P], 32[O], 2[S], 1[N],
LYS	40	CG	58	5	2[S], 1[N], 41[O], 13[P], 1[C],
LYS	40	CE	52	5	13[P], 36[O], 1[N], 2[S],
THR	41	OG1	66	5	9[C], 13[P], 41[O], 2[S], 1[N],
THR	41	CG2	70	5	7[N], 2[S], 10[C], 38[O], 13[P],
THR	42	CG2	84	5	14[N], 5[P], 28[O], 37[C],
THR	42	OG1	134	5	26[N], 1[S], 10[P], 48[O], 49[C],
MET	44	CE	1	5	1[O],
MET	44	CG	3	5	3[O],
MET	44	SD	3	5	3[O],
ASN	45	CG	17	5	5[N], 2[C], 10[O],
ASN	45	ND2	46	5	12[C], 18[O], 5[P], 11[N],
ASN	45	OD1	2	5	2[O],
MET	46	CE	1	5	1[O],
GLU	51	OE2	49	5	21[N], 24[C], 1[P], 3[O],
GLU	51	CG	28	5	13[N], 1[O], 14[C],
GLU	51	CD	43	5	2[O], 21[C], 20[N],
GLU	51	OE1	54	5	26[C], 1[P], 5[O], 22[N],
GLN	82	CG	2	5	1[S], 1[O],
GLN	82	OE1	22	5	2[S], 5[P], 15[O],
GLN	82	NE2	6	5	2[S], 1[P], 3[O],
GLN	82	CD	9	5	2[S], 6[O], 1[P],
ASP	159	OD2	48	5	32[O], 13[P], 1[N], 2[S],
ASP	159	CG	32	5	21[O], 9[P], 2[S],
ASP	159	OD1	40	5	10[P], 27[O], 2[S], 1[N],
GLU	160	OE1	30	5	8[P], 20[O], 2[S],
GLU	160	CD	36	5	9[P], 24[O], 1[N], 2[S],
GLU	160	CG	26	5	2[S], 6[P], 18[O],
GLU	160	OE2	43	5	9[P], 31[O], 1[N], 2[S],
HIS	192	CE1	23	5	15[O], 6[P], 2[S],
HIS	192	ND1	8	5	1[S], 1[P], 6[O],
HIS	192	NE2	25	5	16[O], 6[P], 1[N], 2[S],
HIS	192	CG	7	5	1[S], 1[P], 5[O],
HIS	192	CD2	16	5	1[S], 11[O], 4[P],
MET	206	CG	5	5	5[O],
MET	206	CE	27	5	18[O], 8[P], 1[C],
MET	206	SD	24	5	5[P], 19[O],
Total = 66


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