Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
Binding Site Number :C4_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C4_S1
Complex: 0O2_B_8(4QRH) / Model_56(4QRH/B) = [10.6]	Download	1351.74	5.92	MSERGLLIVLSGPSGVGKGTVRKAIFESEDNDFQYSISMTTRKMREGEVEGVDYFFRSKEEFESMIEAGEMLEYAEYVGNYYGTPLSYVNKTLDEGKDVFLEIEVQGAKQVKEKVPDGVFIFLTPPDLAELKSRIVGRGTDADEVIEERMKVAKEEIEMMALYDYAVVNDEVPLAVERIKNIIASEHFRVDRVIGKYIKMLKEM
Complex: 5GP_D_15(2J41) / Model_24(2J41/D) = [7.3]	Download	863.56	-2.37	MSERGLLIVLSGPSGVGKGTVRKAIFESEDNDFQYSISMTTRKMREGEVEGVDYFFRSKEEFESMIEAGEMLEYAEYVGNYYGTPLSYVNKTLDEGKDVFLEIEVQGAKQVKEKVPDGVFIFLTPPDLAELKSRIVGRGTDADEVIEERMKVAKEEIEMMALYDYAVVNDEVPLAVERIKNIIASEHFRVDRVIGKYIKMLKEM
Complex: GDP_S_19(2AN9) / Model_31(2AN9/B) = [6.7]	Download	892.14	0.00	MSERGLLIVLSGPSGVGKGTVRKAIFESEDNDFQYSISMTTRKMREGEVEGVDYFFRSKEEFESMIEAGEMLEYAEYVGNYYGTPLSYVNKTLDEGKDVFLEIEVQGAKQVKEKVPDGVFIFLTPPDLAELKSRIVGRGTDADEVIEERMKVAKEEIEMMALYDYAVVNDEVPLAVERIKNIIASEHFRVDRVIGKYIKMLKEM
Complex: LGP_G_7(2F3T) / Model_28(2F3T/E) = [4.0]	Download	1135.40	19.24	MSERGLLIVLSGPSGVGKGTVRKAIFESEDNDFQYSISMTTRKMREGEVEGVDYFFRSKEEFESMIEAGEMLEYAEYVGNYYGTPLSYVNKTLDEGKDVFLEIEVQGAKQVKEKVPDGVFIFLTPPDLAELKSRIVGRGTDADEVIEERMKVAKEEIEMMALYDYAVVNDEVPLAVERIKNIIASEHFRVDRVIGKYIKMLKEM
Consensus [pKd Mean = 7.15]	-	1060 (s=198)	5 (s=8)	MSERGLLIVLSGPSGVGKGTVRKAIFESEDNDFQYSISMTTRKMREGEVEGVDYFFRSKEEFESMIEAGEMLEYAEYVGNYYGTPLSYVNKTLDEGKDVFLEIEVQGAKQVKEKVPDGVFIFLTPPDLAELKSRIVGRGTDADEVIEERMKVAKEEIEMMALYDYAVVNDEVPLAVERIKNIIASEHFRVDRVIGKYIKMLKEM

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	10	CD2	1	4	1[O],
LEU	10	CG	1	4	1[O],
SER	11	OG	28	4	9[O], 1[P], 6[N], 12[C],
PRO	13	CG	2	4	2[O],
PRO	13	CD	3	4	3[O],
SER	14	OG	30	4	17[O], 4[P], 9[C],
VAL	16	CG1	11	4	2[P], 9[O],
VAL	16	CG2	5	4	1[P], 4[O],
LYS	18	NZ	55	4	27[O], 4[P], 19[C], 5[N],
LYS	18	CE	58	4	4[P], 6[N], 23[C], 25[O],
LYS	18	CD	40	4	17[O], 3[P], 4[N], 16[C],
LYS	18	CG	29	4	16[O], 3[P], 10[C],
THR	20	CG2	1	4	1[O],
THR	20	OG1	6	4	1[P], 5[O],
ARG	22	CZ	11	4	6[O], 1[N], 4[C],
ARG	22	NE	10	4	2[N], 4[C], 4[O],
TYR	35	CE2	8	4	2[C], 4[N], 2[O],
TYR	35	CZ	19	4	5[O], 5[N], 9[C],
TYR	35	CE1	8	4	3[N], 4[C], 1[O],
SER	36	OG	11	4	4[O], 5[C], 2[N],
SER	38	OG	57	4	20[N], 27[C], 10[O],
MET	39	CG	2	4	2[O],
THR	40	CG2	25	4	3[P], 7[C], 4[N], 11[O],
THR	40	OG1	57	4	19[O], 26[C], 8[N], 4[P],
ARG	42	CG	28	4	4[P], 4[C], 20[O],
ARG	42	CD	42	4	26[O], 7[P], 9[C],
ARG	42	NE	53	4	14[C], 4[N], 7[P], 28[O],
ARG	42	CZ	41	4	9[C], 7[P], 25[O],
ARG	45	CG	17	4	4[P], 13[O],
ARG	45	CD	26	4	19[O], 7[P],
ARG	45	NE	35	4	7[P], 3[C], 25[O],
ARG	45	CZ	37	4	5[C], 7[P], 25[O],
GLU	48	CD	15	4	4[P], 11[O],
GLU	48	OE2	24	4	5[P], 19[O],
GLU	48	CG	4	4	4[O],
GLU	48	OE1	13	4	4[P], 9[O],
ASP	53	OD2	1	4	1[O],
ASP	53	OD1	1	4	1[O],
TYR	54	CE1	88	4	39[C], 16[N], 5[P], 28[O],
TYR	54	CZ	90	4	16[N], 35[C], 6[P], 33[O],
TYR	54	CE2	73	4	31[C], 8[N], 6[P], 28[O],
TYR	54	CD1	61	4	19[O], 4[P], 24[C], 14[N],
TYR	54	CD2	43	4	21[O], 4[P], 7[N], 11[C],
TYR	54	CG	42	4	4[P], 15[C], 7[N], 16[O],
PHE	56	CZ	2	4	2[O],
PHE	56	CE1	4	4	4[O],
PHE	56	CE2	3	4	3[O],
PHE	62	CE2	7	4	3[O], 2[N], 2[C],
PHE	62	CE1	3	4	1[O], 1[C], 1[N],
PHE	62	CZ	14	4	4[N], 6[C], 4[O],
MET	71	CG	1	4	1[O],
MET	71	CE	3	4	3[O],
MET	71	SD	10	4	3[N], 3[C], 4[O],
GLU	73	OE1	47	4	4[O], 20[N], 23[C],
GLU	73	CG	33	4	4[O], 13[N], 16[C],
GLU	73	CD	43	4	19[C], 20[N], 4[O],
GLU	73	OE2	48	4	4[O], 24[C], 20[N],
TYR	74	CD2	1	4	1[N],
TYR	74	CD1	3	4	3[N],
TYR	74	CG	11	4	8[N], 3[C],
TYR	77	CG	84	4	28[O], 16[N], 34[C], 6[P],
TYR	77	CE1	76	4	7[P], 11[N], 26[C], 32[O],
TYR	77	CZ	81	4	38[O], 9[N], 26[C], 8[P],
TYR	77	CD2	88	4	7[P], 32[C], 13[N], 36[O],
TYR	77	CE2	86	4	38[O], 10[N], 30[C], 8[P],
TYR	77	CD1	81	4	27[O], 34[C], 14[N], 6[P],
VAL	78	CG1	4	4	1[P], 1[C], 2[O],
VAL	78	CG2	21	4	12[O], 2[P], 7[C],
ASN	80	CG	3	4	3[O],
ASN	80	OD1	1	4	1[O],
ASN	80	ND2	2	4	2[O],
TYR	82	CZ	101	4	39[C], 16[N], 8[P], 38[O],
TYR	82	CD1	92	4	20[N], 39[C], 4[P], 29[O],
TYR	82	CE1	95	4	32[O], 4[P], 20[N], 39[C],
TYR	82	CE2	103	4	37[O], 20[N], 39[C], 7[P],
TYR	82	CG	93	4	4[P], 39[C], 20[N], 30[O],
TYR	82	CD2	95	4	39[C], 20[N], 4[P], 32[O],
THR	84	CG2	17	4	4[N], 9[C], 4[O],
THR	84	OG1	42	4	19[N], 19[C], 4[O],
PRO	85	CD	10	4	4[O], 4[C], 2[N],
PRO	85	CG	2	4	2[O],
LEU	101	CG	14	4	4[O], 4[N], 6[C],
LEU	101	CD2	16	4	7[C], 5[N], 4[O],
LEU	101	CD1	10	4	4[O], 3[C], 3[N],
GLU	102	CD	76	4	29[C], 9[N], 7[P], 31[O],
GLU	102	CG	62	4	20[O], 4[P], 28[C], 10[N],
GLU	102	OE2	80	4	34[O], 9[N], 30[C], 7[P],
GLU	102	OE1	71	4	27[O], 28[C], 9[N], 7[P],
ILE	103	CG1	51	4	8[O], 18[N], 25[C],
ILE	103	CG2	61	4	11[O], 30[C], 20[N],
ILE	103	CD1	45	4	7[O], 21[C], 17[N],
GLU	104	CG	76	4	1[P], 37[C], 19[N], 19[O],
GLU	104	CD	70	4	1[P], 37[C], 19[N], 13[O],
GLU	104	OE1	65	4	18[N], 32[C], 15[O],
GLU	104	OE2	59	4	1[P], 31[C], 15[N], 12[O],
VAL	105	CG2	1	4	1[O],
VAL	105	CG1	1	4	1[O],
GLN	106	OE1	4	4	4[N],
GLN	106	NE2	4	4	1[C], 3[N],
GLN	106	CD	6	4	5[N], 1[C],
GLN	106	CG	5	4	1[C], 4[N],
GLN	110	CD	6	4	5[N], 1[C],
GLN	110	CG	3	4	3[N],
GLN	110	NE2	12	4	8[N], 4[C],
GLN	110	OE1	5	4	4[N], 1[C],
VAL	111	CG2	9	4	6[N], 3[C],
LEU	123	CG	1	4	1[O],
LEU	123	CD2	4	4	3[O], 1[P],
VAL	152	CG1	2	4	1[O], 1[C],
GLU	156	CG	5	4	2[O], 3[C],
GLU	156	CD	8	4	3[O], 5[C],
GLU	156	OE1	8	4	1[N], 4[C], 3[O],
GLU	156	OE2	10	4	2[N], 5[C], 3[O],
ASN	169	ND2	2	4	2[O],
Total = 114


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