Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ANP_A_3(1NGJ) / Model_17(1NGJ/A) = [9.2]	Download	935.27	4.30	MSKGPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARFEELNADLFRGTLDPVEKALRDAKLDKSQIHDIVLVGGSTRIPKIQKLLQDFFNGKELNKSINPDEAVAYGAAVQAAILSGDKSENVQDLLLLDVTPLSLGIETAGGVMTVLIKRNTTIPTKQTQTFTTYSDNQPGVLIQVYEGERAMTKDNNLLGKFELTGIPPAPRGVPQIEVTFDIDANGILNVSAVDKSTGKENKITITNDKGRLSKEDIERMVQEAEKYKAEDEKQRDKVSSKNSLESYAFNMKATVEDEKLQGKINDEDKQKILDKCNEIINWLDKNQTAEKEEFEHQQKELEKVCNPIITKLYQSAGGMPGGMPGGFPGGGAPPSGGASSGPTIEEVD
Complex: ATP_B_5(5TKY) / Model_33(5TKY/B) = [8.8]	Download	828.11	1.27	MSKGPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARFEELNADLFRGTLDPVEKALRDAKLDKSQIHDIVLVGGSTRIPKIQKLLQDFFNGKELNKSINPDEAVAYGAAVQAAILSGDKSENVQDLLLLDVTPLSLGIETAGGVMTVLIKRNTTIPTKQTQTFTTYSDNQPGVLIQVYEGERAMTKDNNLLGKFELTGIPPAPRGVPQIEVTFDIDANGILNVSAVDKSTGKENKITITNDKGRLSKEDIERMVQEAEKYKAEDEKQRDKVSSKNSLESYAFNMKATVEDEKLQGKINDEDKQKILDKCNEIINWLDKNQTAEKEEFEHQQKELEKVCNPIITKLYQSAGGMPGGMPGGFPGGGAPPSGGASSGPTIEEVD
Complex: ADP_A_4(1NGB) / Model_20(1NGB/A) = [7.8]	Download	888.94	1.09	MSKGPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARFEELNADLFRGTLDPVEKALRDAKLDKSQIHDIVLVGGSTRIPKIQKLLQDFFNGKELNKSINPDEAVAYGAAVQAAILSGDKSENVQDLLLLDVTPLSLGIETAGGVMTVLIKRNTTIPTKQTQTFTTYSDNQPGVLIQVYEGERAMTKDNNLLGKFELTGIPPAPRGVPQIEVTFDIDANGILNVSAVDKSTGKENKITITNDKGRLSKEDIERMVQEAEKYKAEDEKQRDKVSSKNSLESYAFNMKATVEDEKLQGKINDEDKQKILDKCNEIINWLDKNQTAEKEEFEHQQKELEKVCNPIITKLYQSAGGMPGGMPGGFPGGGAPPSGGASSGPTIEEVD
Consensus [pKd Mean = 8.60]	-	884 (s=43)	2 (s=1)	MSKGPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARFEELNADLFRGTLDPVEKALRDAKLDKSQIHDIVLVGGSTRIPKIQKLLQDFFNGKELNKSINPDEAVAYGAAVQAAILSGDKSENVQDLLLLDVTPLSLGIETAGGVMTVLIKRNTTIPTKQTQTFTTYSDNQPGVLIQVYEGERAMTKDNNLLGKFELTGIPPAPRGVPQIEVTFDIDANGILNVSAVDKSTGKENKITITNDKGRLSKEDIERMVQEAEKYKAEDEKQRDKVSSKNSLESYAFNMKATVEDEKLQGKINDEDKQKILDKCNEIINWLDKNQTAEKEEFEHQQKELEKVCNPIITKLYQSAGGMPGGMPGGFPGGGAPPSGGASSGPTIEEVD

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	10	OD2	31	3	22[O], 1[N], 8[P],
ASP	10	CG	28	3	7[P], 1[N], 20[O],
ASP	10	OD1	30	3	8[P], 1[N], 21[O],
LEU	11	CD1	1	3	1[O],
LEU	11	CG	1	3	1[O],
THR	13	OG1	24	3	6[P], 1[N], 17[O],
THR	13	CG2	24	3	5[P], 1[N], 18[O],
THR	14	CG2	54	3	14[C], 2[N], 8[P], 30[O],
THR	14	OG1	61	3	35[O], 15[C], 3[N], 8[P],
TYR	15	CZ	51	3	22[O], 18[C], 6[N], 5[P],
TYR	15	CD2	58	3	29[O], 6[P], 18[C], 5[N],
TYR	15	CE2	53	3	6[P], 4[N], 19[C], 24[O],
TYR	15	CD1	54	3	26[O], 5[N], 16[C], 7[P],
TYR	15	CG	56	3	7[P], 17[C], 3[N], 29[O],
TYR	15	CE1	54	3	25[O], 18[C], 5[N], 6[P],
SER	16	OG	11	3	8[O], 3[P],
CYS	17	SG	2	3	2[O],
THR	37	OG1	25	3	11[O], 8[C], 4[N], 2[P],
THR	37	CG2	20	3	11[O], 5[P], 4[C],
SER	40	OG	17	3	1[N], 3[P], 13[O],
LYS	56	NZ	8	3	5[C], 3[O],
LYS	56	CE	4	3	3[C], 1[O],
ASP	69	OD1	3	3	1[P], 2[O],
ASP	69	CG	1	3	1[O],
LYS	71	NZ	21	3	15[O], 1[N], 5[P],
LYS	71	CE	19	3	13[O], 1[N], 5[P],
LYS	71	CD	20	3	14[O], 1[N], 5[P],
LYS	71	CG	9	3	3[P], 6[O],
ARG	72	CG	2	3	2[O],
ARG	72	NE	2	3	2[O],
ARG	72	CD	1	3	1[O],
ARG	72	CZ	5	3	4[O], 1[P],
THR	145	OG1	3	3	3[O],
PRO	147	CD	5	3	1[P], 4[O],
PRO	147	CG	6	3	5[O], 1[P],
PHE	150	CE1	2	3	2[O],
PHE	150	CZ	1	3	1[O],
GLU	175	CG	8	3	1[P], 7[O],
GLU	175	OE1	21	3	1[N], 6[P], 14[O],
GLU	175	OE2	17	3	12[O], 5[P],
GLU	175	CD	17	3	11[O], 1[N], 5[P],
ASP	199	OD2	25	3	1[N], 8[P], 16[O],
ASP	199	OD1	34	3	25[O], 1[N], 8[P],
ASP	199	CG	25	3	1[N], 8[P], 16[O],
LEU	200	CD1	3	3	3[O],
LEU	200	CG	9	3	3[C], 6[O],
THR	204	CG2	20	3	14[O], 5[P], 1[N],
THR	204	OG1	28	3	20[O], 7[P], 1[N],
PHE	205	CG	1	3	1[O],
PHE	205	CD1	1	3	1[O],
ASP	206	OD2	5	3	1[P], 1[N], 3[O],
ASP	206	OD1	2	3	2[O],
ASP	206	CG	4	3	3[O], 1[P],
GLU	231	OE2	14	3	7[O], 7[C],
GLU	231	OE1	8	3	5[O], 1[P], 2[C],
GLU	231	CG	20	3	7[O], 13[C],
GLU	231	CD	13	3	6[O], 1[P], 6[C],
PHE	233	CG	11	3	5[O], 3[N], 3[C],
PHE	233	CD2	35	3	18[C], 8[N], 9[O],
PHE	233	CZ	2	3	2[O],
PHE	233	CE2	22	3	7[O], 12[C], 3[N],
ASP	234	OD1	31	3	17[C], 6[N], 8[O],
ASP	234	CG	22	3	6[O], 4[N], 12[C],
ASP	234	OD2	28	3	13[C], 6[N], 9[O],
GLU	268	CG	44	3	26[C], 9[N], 9[O],
GLU	268	CD	51	3	9[O], 12[N], 30[C],
GLU	268	OE1	45	3	10[N], 26[C], 9[O],
GLU	268	OE2	57	3	12[O], 15[N], 30[C],
LYS	271	CG	48	3	24[C], 15[N], 9[O],
LYS	271	CE	54	3	9[O], 15[N], 30[C],
LYS	271	CD	51	3	15[N], 27[C], 9[O],
LYS	271	NZ	56	3	12[O], 30[C], 14[N],
ARG	272	CD	54	3	15[N], 30[C], 9[O],
ARG	272	NE	54	3	11[O], 15[N], 28[C],
ARG	272	CG	51	3	15[N], 27[C], 9[O],
ARG	272	CZ	53	3	15[N], 26[C], 1[P], 11[O],
THR	273	OG1	2	3	2[N],
SER	275	OG	33	3	15[N], 18[C],
SER	276	OG	6	3	4[N], 2[C],
PHE	302	CZ	9	3	3[C], 6[N],
PHE	302	CE1	7	3	4[N], 3[C],
PHE	302	CE2	9	3	6[N], 3[C],
PHE	302	CD2	3	3	3[C],
PHE	310	CZ	1	3	1[C],
VAL	337	CG1	15	3	9[O], 5[P], 1[N],
SER	340	OG	74	3	26[O], 30[C], 13[N], 5[P],
THR	341	OG1	13	3	7[O], 3[N], 3[C],
THR	341	CG2	3	3	3[O],
ARG	342	CZ	39	3	6[O], 18[C], 15[N],
ARG	342	CD	36	3	3[O], 15[N], 18[C],
ARG	342	NE	36	3	15[N], 18[C], 3[O],
ARG	342	CG	36	3	3[O], 15[N], 18[C],
ILE	343	CG1	40	3	6[O], 19[C], 15[N],
ILE	343	CD1	40	3	8[O], 18[C], 14[N],
ILE	343	CG2	13	3	6[N], 7[C],
PRO	344	CD	13	3	7[N], 6[C],
PRO	344	CG	3	3	3[N],
PRO	365	CG	3	3	2[O], 1[N],
PRO	365	CD	3	3	2[N], 1[O],
ASP	366	OD1	49	3	8[N], 20[C], 4[P], 17[O],
ASP	366	CG	49	3	17[O], 8[N], 21[C], 3[P],
ASP	366	OD2	52	3	3[P], 22[C], 12[N], 15[O],
GLU	367	CG	2	3	2[O],
VAL	369	CG1	4	3	4[O],
VAL	369	CG2	9	3	7[O], 2[P],
Total = 105


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