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_J_5(4YMU) / Model_3(4YMU/J) = [6.9]	Download	1045.79	9.50	MIKISNLSKSFSGQTVLDHLDLDIQKGEVVALIGSSGAGKSTFLRSLNYLETPDSGSIQIDGFSVDFSKITQEEILALRRKLSMVFQQFNLFERRTALDNVKEGLVVVKKLSDQEATKIAKEELAKVGLSDRENHYPRHLSGGQKQRVALARALAMKPDVLLLDEPTSALDPELVGEVEKSIADAAKSGQTMILVSHDMSFVAQVADKILFLDKGKIIESGTPDEIIHTPKEERTKEFFASYKRTYI
Complex: ANP_J_5(3C41) / Model_13(3C41/J) = [6.6]	Download	1112.22	8.82	MIKISNLSKSFSGQTVLDHLDLDIQKGEVVALIGSSGAGKSTFLRSLNYLETPDSGSIQIDGFSVDFSKITQEEILALRRKLSMVFQQFNLFERRTALDNVKEGLVVVKKLSDQEATKIAKEELAKVGLSDRENHYPRHLSGGQKQRVALARALAMKPDVLLLDEPTSALDPELVGEVEKSIADAAKSGQTMILVSHDMSFVAQVADKILFLDKGKIIESGTPDEIIHTPKEERTKEFFASYKRTYI
Complex: AT4_A_5(2OLK) / Model_9(2OLK/A) = [6.0]	Download	958.49	10.18	MIKISNLSKSFSGQTVLDHLDLDIQKGEVVALIGSSGAGKSTFLRSLNYLETPDSGSIQIDGFSVDFSKITQEEILALRRKLSMVFQQFNLFERRTALDNVKEGLVVVKKLSDQEATKIAKEELAKVGLSDRENHYPRHLSGGQKQRVALARALAMKPDVLLLDEPTSALDPELVGEVEKSIADAAKSGQTMILVSHDMSFVAQVADKILFLDKGKIIESGTPDEIIHTPKEERTKEFFASYKRTYI
Complex: ADP_A_5(2Q0H) / Model_11(2Q0H/A) = [5.6]	Download	1055.06	11.62	MIKISNLSKSFSGQTVLDHLDLDIQKGEVVALIGSSGAGKSTFLRSLNYLETPDSGSIQIDGFSVDFSKITQEEILALRRKLSMVFQQFNLFERRTALDNVKEGLVVVKKLSDQEATKIAKEELAKVGLSDRENHYPRHLSGGQKQRVALARALAMKPDVLLLDEPTSALDPELVGEVEKSIADAAKSGQTMILVSHDMSFVAQVADKILFLDKGKIIESGTPDEIIHTPKEERTKEFFASYKRTYI
Complex: AGS_B_6(3C4J) / Model_26(3C4J/B) = [5.5]	Download	1246.58	14.17	MIKISNLSKSFSGQTVLDHLDLDIQKGEVVALIGSSGAGKSTFLRSLNYLETPDSGSIQIDGFSVDFSKITQEEILALRRKLSMVFQQFNLFERRTALDNVKEGLVVVKKLSDQEATKIAKEELAKVGLSDRENHYPRHLSGGQKQRVALARALAMKPDVLLLDEPTSALDPELVGEVEKSIADAAKSGQTMILVSHDMSFVAQVADKILFLDKGKIIESGTPDEIIHTPKEERTKEFFASYKRTYI
Consensus [pKd Mean = 6.12]	-	1083 (s=95)	10 (s=2)	MIKISNLSKSFSGQTVLDHLDLDIQKGEVVALIGSSGAGKSTFLRSLNYLETPDSGSIQIDGFSVDFSKITQEEILALRRKLSMVFQQFNLFERRTALDNVKEGLVVVKKLSDQEATKIAKEELAKVGLSDRENHYPRHLSGGQKQRVALARALAMKPDVLLLDEPTSALDPELVGEVEKSIADAAKSGQTMILVSHDMSFVAQVADKILFLDKGKIIESGTPDEIIHTPKEERTKEFFASYKRTYI

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	9	NZ	27	6	13[N], 14[C],
LYS	9	CE	42	6	1[O], 20[N], 21[C],
LYS	9	CG	29	6	13[C], 10[N], 6[O],
LYS	9	CD	7	6	3[N], 4[C],
PHE	11	CD1	80	6	44[C], 25[N], 11[O],
PHE	11	CE1	79	6	25[N], 11[O], 43[C],
PHE	11	CD2	108	6	50[C], 25[N], 28[O], 5[P],
PHE	11	CZ	104	6	24[O], 25[N], 50[C], 5[P],
PHE	11	CG	94	6	50[C], 19[O], 25[N],
PHE	11	CE2	112	6	50[C], 25[N], 32[O], 5[P],
SER	12	OG	16	6	8[N], 8[C],
GLN	14	OE1	88	6	48[C], 20[O], 20[N],
GLN	14	CG	72	6	41[C], 18[O], 13[N],
GLN	14	CD	90	6	21[O], 20[N], 47[C], 2[P],
GLN	14	NE2	96	6	3[P], 46[C], 29[O], 18[N],
VAL	16	CG2	132	6	6[P], 60[C], 41[O], 25[N],
VAL	16	CG1	128	6	10[P], 49[C], 18[N], 51[O],
LEU	17	CD2	28	6	5[P], 18[O], 5[C],
LEU	17	CG	18	6	5[C], 10[O], 3[P],
LEU	17	CD1	5	6	5[O],
LEU	32	CD1	1	6	1[O],
LEU	32	CD2	5	6	4[O], 1[P],
LEU	32	CG	3	6	2[O], 1[P],
SER	35	OG	22	6	1[S], 6[P], 1[N], 14[O],
SER	36	OG	71	6	1[N], 44[O], 11[C], 13[P], 2[S],
LYS	40	NZ	73	6	4[C], 50[O], 1[N], 2[S], 16[P],
LYS	40	CE	64	6	1[C], 1[N], 44[O], 2[S], 16[P],
LYS	40	CD	57	6	1[C], 37[O], 1[N], 2[S], 16[P],
LYS	40	CG	68	6	16[P], 2[S], 1[N], 47[O], 2[C],
SER	41	OG	81	6	16[P], 2[S], 2[N], 50[O], 11[C],
THR	42	CG2	94	6	6[P], 17[N], 31[O], 40[C],
THR	42	OG1	155	6	12[P], 1[S], 28[N], 56[O], 58[C],
LEU	44	CG	3	6	3[O],
LEU	44	CD1	3	6	3[O],
ARG	45	CG	20	6	1[P], 11[O], 5[N], 3[C],
ARG	45	CD	47	6	13[C], 13[N], 16[O], 5[P],
ARG	45	NE	64	6	21[O], 16[N], 22[C], 5[P],
ARG	45	CZ	87	6	8[P], 30[C], 30[O], 19[N],
GLU	51	CD	48	6	24[C], 2[O], 22[N],
GLU	51	OE2	58	6	1[P], 28[C], 26[N], 3[O],
GLU	51	OE1	56	6	26[N], 4[O], 26[C],
GLU	51	CG	32	6	17[C], 14[N], 1[O],
GLN	87	CG	10	6	6[O], 1[C], 2[P], 1[S],
GLN	87	OE1	28	6	1[C], 20[O], 1[S], 6[P],
GLN	87	CD	17	6	11[O], 1[C], 4[P], 1[S],
GLN	87	NE2	15	6	1[S], 4[P], 1[C], 9[O],
ASP	164	CG	40	6	1[C], 1[N], 28[O], 1[S], 9[P],
ASP	164	OD1	52	6	1[N], 35[O], 1[C], 13[P], 2[S],
ASP	164	OD2	55	6	1[C], 1[N], 35[O], 2[S], 16[P],
GLU	165	OE1	30	6	1[N], 21[O], 1[S], 7[P],
GLU	165	OE2	41	6	29[O], 1[N], 9[P], 2[S],
GLU	165	CD	34	6	1[N], 23[O], 2[S], 8[P],
GLU	165	CG	25	6	16[O], 2[S], 7[P],
SER	168	OG	8	6	5[O], 1[S], 2[P],
VAL	195	CG2	25	6	1[S], 6[P], 18[O],
VAL	195	CG1	44	6	29[O], 1[N], 1[C], 11[P], 2[S],
HIS	197	ND1	12	6	1[S], 2[P], 9[O],
HIS	197	CD2	19	6	1[S], 5[P], 13[O],
HIS	197	NE2	30	6	20[O], 1[C], 7[P], 2[S],
HIS	197	CG	9	6	7[O], 1[S], 1[P],
HIS	197	CE1	23	6	1[S], 5[P], 1[C], 16[O],
LEU	212	CG	9	6	1[P], 8[O],
LEU	212	CD1	13	6	3[P], 10[O],
LEU	212	CD2	18	6	11[O], 1[C], 5[P], 1[S],
PHE	238	CE2	2	6	2[O],
PHE	238	CZ	1	6	1[O],
Total = 66


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