Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: GNP_A_2(4LBW) / Model_14(4LBW/A) = [9.7]	Download	716.32	16.37	MAKEKYDRSKPHVNIGTIGHVDHGKTTLTAAITTVLARRLPSSVNQPKDYASIDAAPEERERGITINTAHVEYETEKRHYAHIDAPGHADYVKNMITGAAQMDGAILVVASTDGPMPQTREHILLSRQVGVKHLIVFMNKVDLVDDEELLELVEMEIRDLLSEYDFPGDDLPVIQGSALKALEGDSKYEDIVMELMNTVDEYIPEPERDTDKPLLLPVEDVFSITGRGTVASGRIDRGIVKVNDEIEIVGIKEETQKAVVTGVEMFRKQLDEGLAGDNVGVLLRGVQRDEIERGQVIAKPGSINPHTKFKGEVYILTKEEGGRHTPFFNNYRPQFYFRTTDVTGSIELPAGTEMVMPGDNVTIDVELIHPIAVEQGTTFSIREGGRTVGSGMVTEIEA
Complex: GDP_A_6(1D8T) / Model_52(1D8T/A) = [8.7]	Download	837.75	22.47	MAKEKYDRSKPHVNIGTIGHVDHGKTTLTAAITTVLARRLPSSVNQPKDYASIDAAPEERERGITINTAHVEYETEKRHYAHIDAPGHADYVKNMITGAAQMDGAILVVASTDGPMPQTREHILLSRQVGVKHLIVFMNKVDLVDDEELLELVEMEIRDLLSEYDFPGDDLPVIQGSALKALEGDSKYEDIVMELMNTVDEYIPEPERDTDKPLLLPVEDVFSITGRGTVASGRIDRGIVKVNDEIEIVGIKEETQKAVVTGVEMFRKQLDEGLAGDNVGVLLRGVQRDEIERGQVIAKPGSINPHTKFKGEVYILTKEEGGRHTPFFNNYRPQFYFRTTDVTGSIELPAGTEMVMPGDNVTIDVELIHPIAVEQGTTFSIREGGRTVGSGMVTEIEA
Complex: GCP_B_6(3I1F) / Model_104(3I1F/B) = [4.4]	Download	1298.64	13.62	MAKEKYDRSKPHVNIGTIGHVDHGKTTLTAAITTVLARRLPSSVNQPKDYASIDAAPEERERGITINTAHVEYETEKRHYAHIDAPGHADYVKNMITGAAQMDGAILVVASTDGPMPQTREHILLSRQVGVKHLIVFMNKVDLVDDEELLELVEMEIRDLLSEYDFPGDDLPVIQGSALKALEGDSKYEDIVMELMNTVDEYIPEPERDTDKPLLLPVEDVFSITGRGTVASGRIDRGIVKVNDEIEIVGIKEETQKAVVTGVEMFRKQLDEGLAGDNVGVLLRGVQRDEIERGQVIAKPGSINPHTKFKGEVYILTKEEGGRHTPFFNNYRPQFYFRTTDVTGSIELPAGTEMVMPGDNVTIDVELIHPIAVEQGTTFSIREGGRTVGSGMVTEIEA
Consensus [pKd Mean = 7.60]	-	950 (s=250)	17 (s=3)	MAKEKYDRSKPHVNIGTIGHVDHGKTTLTAAITTVLARRLPSSVNQPKDYASIDAAPEERERGITINTAHVEYETEKRHYAHIDAPGHADYVKNMITGAAQMDGAILVVASTDGPMPQTREHILLSRQVGVKHLIVFMNKVDLVDDEELLELVEMEIRDLLSEYDFPGDDLPVIQGSALKALEGDSKYEDIVMELMNTVDEYIPEPERDTDKPLLLPVEDVFSITGRGTVASGRIDRGIVKVNDEIEIVGIKEETQKAVVTGVEMFRKQLDEGLAGDNVGVLLRGVQRDEIERGQVIAKPGSINPHTKFKGEVYILTKEEGGRHTPFFNNYRPQFYFRTTDVTGSIELPAGTEMVMPGDNVTIDVELIHPIAVEQGTTFSIREGGRTVGSGMVTEIEA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
THR	17	OG1	7	3	2[P], 5[O],
THR	17	CG2	5	3	5[O],
HIS	20	CD2	2	3	2[O],
HIS	20	ND1	3	3	3[O],
HIS	20	CG	3	3	3[O],
VAL	21	CG1	19	3	1[C], 5[P], 1[N], 12[O],
VAL	21	CG2	26	3	6[P], 2[C], 1[N], 17[O],
ASP	22	CG	64	3	4[N], 33[O], 8[P], 19[C],
ASP	22	OD2	62	3	29[O], 6[N], 8[P], 19[C],
ASP	22	OD1	61	3	33[O], 3[N], 8[P], 17[C],
HIS	23	CG	14	3	3[P], 1[C], 1[N], 9[O],
HIS	23	ND1	4	3	4[O],
HIS	23	NE2	2	3	2[O],
HIS	23	CD2	13	3	8[O], 1[N], 2[P], 2[C],
HIS	23	CE1	2	3	2[O],
LYS	25	CE	32	3	22[O], 1[N], 1[C], 8[P],
LYS	25	CD	26	3	17[O], 1[N], 1[C], 7[P],
LYS	25	CG	27	3	6[P], 1[C], 19[O], 1[N],
LYS	25	NZ	36	3	1[N], 24[O], 3[C], 8[P],
THR	26	CG2	32	3	1[C], 8[P], 22[O], 1[N],
THR	26	OG1	34	3	23[O], 1[N], 3[C], 7[P],
THR	27	CG2	60	3	25[O], 8[N], 5[P], 22[C],
THR	27	OG1	70	3	23[C], 7[P], 31[O], 9[N],
LEU	28	CD1	4	3	2[N], 2[O],
LEU	28	CG	1	3	1[N],
THR	29	OG1	4	3	4[O],
LEU	36	CD1	1	3	1[O],
LEU	36	CG	1	3	1[O],
LEU	36	CD2	4	3	2[O], 1[P], 1[C],
ARG	38	CZ	9	3	6[O], 2[P], 1[C],
ARG	38	CD	7	3	4[O], 1[C], 2[P],
ARG	38	NE	7	3	4[O], 1[C], 2[P],
TYR	50	CG	21	3	13[O], 6[C], 2[P],
TYR	50	CD2	20	3	11[O], 2[P], 7[C],
TYR	50	CZ	41	3	5[P], 12[C], 21[O], 3[N],
TYR	50	CD1	34	3	15[O], 3[N], 4[P], 12[C],
TYR	50	CE2	30	3	16[O], 4[P], 10[C],
TYR	50	CE1	43	3	21[O], 5[N], 5[P], 12[C],
ILE	53	CG2	3	3	3[O],
ASP	54	CG	18	3	5[P], 1[N], 12[O],
ASP	54	OD1	21	3	5[P], 1[C], 1[N], 14[O],
ASP	54	OD2	19	3	4[P], 1[C], 1[N], 13[O],
GLU	59	OE2	2	3	2[O],
GLU	59	CG	1	3	1[O],
ILE	64	CD1	5	3	3[O], 1[N], 1[P],
ILE	64	CG1	5	3	1[P], 1[N], 3[O],
ILE	64	CG2	8	3	5[O], 1[N], 2[P],
THR	65	OG1	13	3	9[O], 1[N], 3[P],
THR	65	CG2	9	3	2[P], 1[N], 6[O],
ILE	66	CG1	1	3	1[O],
ASP	84	CG	16	3	3[P], 12[O], 1[N],
ASP	84	OD2	20	3	14[O], 1[N], 5[P],
ASP	84	OD1	21	3	6[P], 1[N], 14[O],
PRO	86	CG	6	3	5[O], 1[P],
PRO	86	CD	5	3	4[O], 1[P],
HIS	88	CG	3	3	1[P], 2[O],
HIS	88	NE2	1	3	1[O],
HIS	88	ND1	2	3	2[O],
HIS	88	CD2	3	3	2[O], 1[P],
TYR	91	CZ	4	3	1[P], 3[O],
TYR	91	CE2	4	3	3[O], 1[P],
TYR	91	CD2	2	3	2[O],
VAL	108	CG2	6	3	4[O], 2[P],
VAL	108	CG1	17	3	9[O], 2[N], 4[P], 2[C],
SER	111	OG	7	3	2[C], 2[O], 3[N],
THR	112	CG2	19	3	10[N], 1[O], 8[C],
THR	112	OG1	23	3	2[O], 11[N], 10[C],
ASP	113	OD2	8	3	4[C], 1[O], 3[N],
ASP	113	CG	7	3	3[N], 4[C],
ASP	113	OD1	11	3	6[C], 4[N], 1[O],
GLN	118	OE1	2	3	2[O],
HIS	122	NE2	1	3	1[O],
HIS	122	CE1	3	3	2[O], 1[P],
HIS	122	ND1	1	3	1[O],
PHE	137	CZ	5	3	2[O], 1[N], 2[C],
PHE	137	CE2	8	3	4[C], 2[N], 2[O],
PHE	137	CD2	6	3	2[C], 2[N], 2[O],
ASN	139	ND2	49	3	4[P], 20[C], 15[O], 10[N],
ASN	139	OD1	39	3	2[P], 15[C], 12[O], 10[N],
ASN	139	CG	37	3	1[P], 13[C], 10[N], 13[O],
LYS	140	NZ	78	3	7[P], 29[C], 29[O], 13[N],
LYS	140	CD	59	3	2[P], 28[C], 17[O], 12[N],
LYS	140	CG	58	3	15[O], 13[N], 1[P], 29[C],
LYS	140	CE	69	3	24[O], 12[N], 27[C], 6[P],
VAL	141	CG2	3	3	1[C], 1[N], 1[O],
VAL	141	CG1	4	3	1[C], 2[O], 1[N],
ASP	142	OD1	26	3	13[C], 2[O], 11[N],
ASP	142	CG	24	3	11[C], 11[N], 2[O],
ASP	142	OD2	29	3	14[C], 3[O], 12[N],
LEU	143	CG	32	3	13[N], 4[O], 15[C],
LEU	143	CD1	43	3	22[C], 15[N], 6[O],
LEU	143	CD2	25	3	3[O], 10[N], 12[C],
VAL	144	CG1	2	3	1[N], 1[O],
SER	177	OG	22	3	10[N], 2[O], 10[C],
LEU	179	CG	45	3	10[N], 14[O], 1[P], 20[C],
LEU	179	CD2	55	3	17[O], 12[N], 1[P], 25[C],
LEU	179	CD1	46	3	10[N], 15[O], 20[C], 1[P],
LYS	180	CE	13	3	2[O], 6[N], 5[C],
LYS	180	CG	16	3	6[N], 2[O], 8[C],
LYS	180	NZ	6	3	4[N], 2[C],
LYS	180	CD	13	3	2[O], 6[N], 5[C],
LEU	182	CD2	5	3	1[C], 2[N], 2[O],
GLU	183	OE1	1	3	1[N],
GLU	183	OE2	3	3	1[N], 1[O], 1[C],
TYR	188	CD1	1	3	1[O],
TYR	188	CE2	6	3	2[C], 2[N], 2[O],
TYR	188	CD2	6	3	2[C], 2[O], 2[N],
TYR	188	CG	2	3	2[O],
TYR	188	CZ	4	3	1[N], 2[O], 1[C],
TYR	188	CE1	1	3	1[O],
Total = 110


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