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_K_6(3C41) / Model_21(3C41/K) = [6.3]	Download	1073.59	1.56	MLELRNINKVFGDKQILSNFSLSIPEKQILAIVGPSGGGKTTLLRMLAGLETIDSGQIFYNGQPLELDELQKRNLLGFVFQDFQLFPHLSVLENLTLSPVKTMGMKQEEAEKKASGLLEQLGLGGHAEAYPFSLSGGQKQRVALARAMMIDPEIIGYDEPTSALDPELRLEVEKLILQNRELGMTQIVVTHDLQFAENIADVLLKVEPK
Complex: ATP_A_6(4YMV) / Model_34(4YMV/A) = [5.8]	Download	1282.50	4.75	MLELRNINKVFGDKQILSNFSLSIPEKQILAIVGPSGGGKTTLLRMLAGLETIDSGQIFYNGQPLELDELQKRNLLGFVFQDFQLFPHLSVLENLTLSPVKTMGMKQEEAEKKASGLLEQLGLGGHAEAYPFSLSGGQKQRVALARAMMIDPEIIGYDEPTSALDPELRLEVEKLILQNRELGMTQIVVTHDLQFAENIADVLLKVEPK
Complex: ADP_B_2(2FF7) / Model_105(2FF7/A) = [5.8]	Download	616.56	0.29	MLELRNINKVFGDKQILSNFSLSIPEKQILAIVGPSGGGKTTLLRMLAGLETIDSGQIFYNGQPLELDELQKRNLLGFVFQDFQLFPHLSVLENLTLSPVKTMGMKQEEAEKKASGLLEQLGLGGHAEAYPFSLSGGQKQRVALARAMMIDPEIIGYDEPTSALDPELRLEVEKLILQNRELGMTQIVVTHDLQFAENIADVLLKVEPK
Complex: AT4_D_8(2OLK) / Model_27(2OLK/D) = [5.5]	Download	1123.44	4.12	MLELRNINKVFGDKQILSNFSLSIPEKQILAIVGPSGGGKTTLLRMLAGLETIDSGQIFYNGQPLELDELQKRNLLGFVFQDFQLFPHLSVLENLTLSPVKTMGMKQEEAEKKASGLLEQLGLGGHAEAYPFSLSGGQKQRVALARAMMIDPEIIGYDEPTSALDPELRLEVEKLILQNRELGMTQIVVTHDLQFAENIADVLLKVEPK
Complex: AGS_B_6(3C4J) / Model_22(3C4J/B) = [4.9]	Download	1324.30	2.24	MLELRNINKVFGDKQILSNFSLSIPEKQILAIVGPSGGGKTTLLRMLAGLETIDSGQIFYNGQPLELDELQKRNLLGFVFQDFQLFPHLSVLENLTLSPVKTMGMKQEEAEKKASGLLEQLGLGGHAEAYPFSLSGGQKQRVALARAMMIDPEIIGYDEPTSALDPELRLEVEKLILQNRELGMTQIVVTHDLQFAENIADVLLKVEPK
Consensus [pKd Mean = 5.66]	-	1084 (s=251)	2 (s=1)	MLELRNINKVFGDKQILSNFSLSIPEKQILAIVGPSGGGKTTLLRMLAGLETIDSGQIFYNGQPLELDELQKRNLLGFVFQDFQLFPHLSVLENLTLSPVKTMGMKQEEAEKKASGLLEQLGLGGHAEAYPFSLSGGQKQRVALARAMMIDPEIIGYDEPTSALDPELRLEVEKLILQNRELGMTQIVVTHDLQFAENIADVLLKVEPK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	9	NZ	21	5	10[N], 11[C],
LYS	9	CG	19	5	4[O], 9[C], 6[N],
LYS	9	CD	3	5	1[C], 2[N],
LYS	9	CE	31	5	14[N], 16[C], 1[O],
PHE	11	CE2	90	5	20[N], 40[C], 4[P], 26[O],
PHE	11	CG	74	5	20[N], 40[C], 14[O],
PHE	11	CD2	86	5	22[O], 20[N], 4[P], 40[C],
PHE	11	CE1	63	5	20[N], 33[C], 10[O],
PHE	11	CD1	62	5	20[N], 33[C], 9[O],
PHE	11	CZ	82	5	18[O], 20[N], 4[P], 40[C],
LYS	14	CE	49	5	26[C], 10[N], 13[O],
LYS	14	CG	46	5	9[N], 25[C], 12[O],
LYS	14	NZ	56	5	12[N], 31[C], 13[O],
LYS	14	CD	60	5	13[O], 10[N], 37[C],
ILE	16	CD1	111	5	35[O], 6[P], 50[C], 20[N],
ILE	16	CG2	114	5	43[C], 10[P], 15[N], 46[O],
ILE	16	CG1	109	5	50[C], 5[P], 21[N], 33[O],
LEU	17	CD2	23	5	3[C], 4[P], 16[O],
LEU	17	CD1	12	5	9[O], 1[P], 2[C],
LEU	17	CG	17	5	4[C], 4[P], 9[O],
ILE	32	CG2	9	5	1[P], 8[O],
PRO	35	CG	9	5	8[O], 1[P],
PRO	35	CD	9	5	1[P], 8[O],
SER	36	OG	52	5	33[O], 10[P], 2[S], 6[C], 1[N],
LYS	40	NZ	60	5	40[O], 2[S], 4[C], 13[P], 1[N],
LYS	40	CE	53	5	37[O], 1[N], 13[P], 2[S],
LYS	40	CD	49	5	2[S], 13[P], 1[N], 33[O],
LYS	40	CG	59	5	2[C], 2[S], 13[P], 1[N], 41[O],
THR	41	OG1	85	5	43[O], 13[P], 2[S], 21[C], 6[N],
THR	41	CG2	71	5	6[N], 2[S], 10[C], 13[P], 40[O],
THR	42	CG2	87	5	39[C], 5[P], 15[N], 28[O],
THR	42	OG1	138	5	50[O], 11[P], 1[S], 50[C], 26[N],
LEU	44	CG	4	5	4[O],
LEU	44	CD1	3	5	3[O],
ARG	45	CD	45	5	13[N], 4[P], 15[C], 13[O],
ARG	45	CZ	62	5	19[O], 16[N], 22[C], 5[P],
ARG	45	CG	21	5	6[N], 1[P], 4[C], 10[O],
ARG	45	NE	50	5	14[N], 3[P], 19[C], 14[O],
MET	46	CE	1	5	1[O],
GLU	51	CG	32	5	14[N], 17[C], 1[O],
GLU	51	CD	49	5	23[C], 23[N], 3[O],
GLU	51	OE1	60	5	27[C], 1[P], 25[N], 7[O],
GLU	51	OE2	51	5	23[N], 24[C], 1[P], 3[O],
GLN	81	CG	2	5	1[S], 1[O],
GLN	81	CD	9	5	1[P], 2[S], 6[O],
GLN	81	OE1	17	5	11[O], 4[P], 2[S],
GLN	81	NE2	7	5	4[O], 2[S], 1[P],
ASP	158	OD1	31	5	20[O], 8[P], 2[S], 1[N],
ASP	158	OD2	39	5	2[S], 11[P], 1[N], 25[O],
ASP	158	CG	24	5	1[S], 7[P], 16[O],
GLU	159	OE1	27	5	18[O], 7[P], 2[S],
GLU	159	CG	25	5	2[S], 7[P], 16[O],
GLU	159	OE2	45	5	1[N], 2[S], 10[P], 32[O],
GLU	159	CD	37	5	25[O], 1[N], 9[P], 2[S],
SER	162	OG	4	5	1[P], 1[S], 2[O],
VAL	189	CG2	23	5	16[O], 6[P], 1[S],
VAL	189	CG1	35	5	2[S], 9[P], 1[N], 23[O],
HIS	191	CG	6	5	1[P], 1[S], 4[O],
HIS	191	CD2	15	5	2[S], 3[P], 10[O],
HIS	191	ND1	6	5	4[O], 1[S], 1[P],
HIS	191	NE2	27	5	17[O], 1[N], 7[P], 2[S],
HIS	191	CE1	18	5	2[S], 4[P], 12[O],
VAL	206	CG1	6	5	4[O], 1[P], 1[C],
VAL	206	CG2	1	5	1[O],
Total = 64


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