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_6(3C41/J) = [6.7]	Download	804.85	0.47	MAEKILVEHLVKKYGDNTVLNDINVSINEGDVVCIIGPSGSGKSTFLRCLNRLEEPSDGEIIIDGAHLMDKSTDINLVRQHIGMVFQHFNLFPHLSILENIILAPMDLKKESREEAEKKAIKLLQTVGLEDKKDMYPEMLSGGQKQRVAIARALAMNPDIMLFDEPTSALDPEMVGDVLNVMKKLAEQGMTMVIVTHEMGFAKEVANRVMFIDDGNFLEDGTPQQIFENPQNERTKDFLNKVLNI
Complex: AT4_D_8(2OLK) / Model_26(2OLK/D) = [6.4]	Download	933.34	9.35	MAEKILVEHLVKKYGDNTVLNDINVSINEGDVVCIIGPSGSGKSTFLRCLNRLEEPSDGEIIIDGAHLMDKSTDINLVRQHIGMVFQHFNLFPHLSILENIILAPMDLKKESREEAEKKAIKLLQTVGLEDKKDMYPEMLSGGQKQRVAIARALAMNPDIMLFDEPTSALDPEMVGDVLNVMKKLAEQGMTMVIVTHEMGFAKEVANRVMFIDDGNFLEDGTPQQIFENPQNERTKDFLNKVLNI
Complex: ADP_A_5(2Q0H) / Model_4(2Q0H/A) = [5.7]	Download	734.76	3.27	MAEKILVEHLVKKYGDNTVLNDINVSINEGDVVCIIGPSGSGKSTFLRCLNRLEEPSDGEIIIDGAHLMDKSTDINLVRQHIGMVFQHFNLFPHLSILENIILAPMDLKKESREEAEKKAIKLLQTVGLEDKKDMYPEMLSGGQKQRVAIARALAMNPDIMLFDEPTSALDPEMVGDVLNVMKKLAEQGMTMVIVTHEMGFAKEVANRVMFIDDGNFLEDGTPQQIFENPQNERTKDFLNKVLNI
Complex: ATP_J_5(4YMU) / Model_9(4YMU/J) = [5.6]	Download	936.56	2.00	MAEKILVEHLVKKYGDNTVLNDINVSINEGDVVCIIGPSGSGKSTFLRCLNRLEEPSDGEIIIDGAHLMDKSTDINLVRQHIGMVFQHFNLFPHLSILENIILAPMDLKKESREEAEKKAIKLLQTVGLEDKKDMYPEMLSGGQKQRVAIARALAMNPDIMLFDEPTSALDPEMVGDVLNVMKKLAEQGMTMVIVTHEMGFAKEVANRVMFIDDGNFLEDGTPQQIFENPQNERTKDFLNKVLNI
Complex: AGS_B_6(3C4J) / Model_21(3C4J/B) = [5.1]	Download	1314.31	6.94	MAEKILVEHLVKKYGDNTVLNDINVSINEGDVVCIIGPSGSGKSTFLRCLNRLEEPSDGEIIIDGAHLMDKSTDINLVRQHIGMVFQHFNLFPHLSILENIILAPMDLKKESREEAEKKAIKLLQTVGLEDKKDMYPEMLSGGQKQRVAIARALAMNPDIMLFDEPTSALDPEMVGDVLNVMKKLAEQGMTMVIVTHEMGFAKEVANRVMFIDDGNFLEDGTPQQIFENPQNERTKDFLNKVLNI
Consensus [pKd Mean = 5.90]	-	944 (s=200)	4 (s=3)	MAEKILVEHLVKKYGDNTVLNDINVSINEGDVVCIIGPSGSGKSTFLRCLNRLEEPSDGEIIIDGAHLMDKSTDINLVRQHIGMVFQHFNLFPHLSILENIILAPMDLKKESREEAEKKAIKLLQTVGLEDKKDMYPEMLSGGQKQRVAIARALAMNPDIMLFDEPTSALDPEMVGDVLNVMKKLAEQGMTMVIVTHEMGFAKEVANRVMFIDDGNFLEDGTPQQIFENPQNERTKDFLNKVLNI

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	12	CE	41	6	21[C], 1[O], 19[N],
LYS	12	CG	29	6	6[O], 10[N], 13[C],
LYS	12	CD	7	6	4[C], 3[N],
LYS	12	NZ	26	6	13[C], 13[N],
TYR	14	CE2	99	6	20[O], 25[N], 4[P], 50[C],
TYR	14	CD1	108	6	50[C], 5[P], 25[N], 28[O],
TYR	14	CD2	88	6	14[O], 25[N], 49[C],
TYR	14	CG	96	6	21[O], 25[N], 50[C],
TYR	14	CZ	109	6	29[O], 25[N], 50[C], 5[P],
TYR	14	CE1	114	6	34[O], 25[N], 50[C], 5[P],
ASN	17	OD1	67	6	38[C], 11[N], 18[O],
ASN	17	CG	69	6	18[O], 12[N], 39[C],
ASN	17	ND2	73	6	18[O], 12[N], 43[C],
VAL	19	CG2	131	6	41[O], 24[N], 6[P], 60[C],
VAL	19	CG1	128	6	49[C], 10[P], 18[N], 51[O],
LEU	20	CG	19	6	10[O], 4[P], 5[C],
LEU	20	CD2	28	6	18[O], 5[P], 5[C],
LEU	20	CD1	5	6	5[O],
ILE	35	CG2	8	6	8[O],
PRO	38	CD	9	6	9[O],
PRO	38	CG	8	6	8[O],
SER	39	OG	70	6	2[S], 43[O], 1[N], 13[P], 11[C],
SER	41	OG	65	6	42[O], 1[N], 5[C], 16[P], 1[S],
LYS	43	NZ	73	6	2[S], 1[N], 50[O], 16[P], 4[C],
LYS	43	CG	70	6	2[S], 1[N], 48[O], 16[P], 3[C],
LYS	43	CE	64	6	1[C], 16[P], 44[O], 1[N], 2[S],
LYS	43	CD	58	6	2[S], 1[C], 16[P], 38[O], 1[N],
SER	44	OG	82	6	2[S], 16[P], 12[C], 2[N], 50[O],
THR	45	OG1	157	6	29[N], 56[O], 59[C], 12[P], 1[S],
THR	45	CG2	96	6	6[P], 41[C], 18[N], 31[O],
PHE	46	CE1	2	6	2[O],
PHE	46	CD1	4	6	4[O],
PHE	46	CG	1	6	1[O],
LEU	47	CG	4	6	4[O],
LEU	47	CD1	3	6	3[O],
ARG	48	CZ	78	6	28[C], 7[P], 18[N], 25[O],
ARG	48	CG	24	6	12[O], 7[N], 4[C], 1[P],
ARG	48	NE	62	6	23[C], 4[P], 16[N], 19[O],
ARG	48	CD	54	6	17[C], 6[P], 15[N], 16[O],
GLU	54	CD	47	6	22[N], 1[O], 24[C],
GLU	54	CG	32	6	14[N], 1[O], 17[C],
GLU	54	OE2	56	6	25[N], 3[O], 27[C], 1[P],
GLU	54	OE1	57	6	27[C], 3[O], 27[N],
GLN	87	OE1	32	6	1[C], 7[P], 22[O], 2[S],
GLN	87	NE2	17	6	10[O], 4[P], 1[C], 2[S],
GLN	87	CG	10	6	1[S], 6[O], 2[P], 1[C],
GLN	87	CD	20	6	4[P], 1[C], 13[O], 2[S],
HIS	88	NE2	1	6	1[O],
HIS	88	CD2	1	6	1[O],
ASP	164	OD1	51	6	1[C], 12[P], 35[O], 1[N], 2[S],
ASP	164	OD2	57	6	1[C], 16[P], 37[O], 1[N], 2[S],
ASP	164	CG	41	6	1[S], 1[C], 9[P], 29[O], 1[N],
GLU	165	CG	25	6	7[P], 16[O], 2[S],
GLU	165	OE2	43	6	2[S], 31[O], 1[N], 9[P],
GLU	165	OE1	33	6	2[S], 22[O], 1[N], 8[P],
GLU	165	CD	36	6	9[P], 24[O], 1[N], 2[S],
SER	168	OG	8	6	2[P], 5[O], 1[S],
VAL	195	CG2	25	6	18[O], 6[P], 1[S],
VAL	195	CG1	44	6	1[C], 11[P], 29[O], 1[N], 2[S],
HIS	197	CE1	25	6	2[S], 1[C], 5[P], 17[O],
HIS	197	CG	9	6	1[S], 1[P], 7[O],
HIS	197	CD2	20	6	13[O], 5[P], 2[S],
HIS	197	NE2	33	6	22[O], 8[P], 1[C], 2[S],
HIS	197	ND1	12	6	9[O], 2[P], 1[S],
ILE	212	CG1	8	6	1[P], 7[O],
ILE	212	CG2	23	6	18[O], 5[P],
ILE	212	CD1	19	6	5[P], 14[O],
PHE	238	CE2	2	6	2[O],
PHE	238	CZ	1	6	1[O],
Total = 69


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