Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: C2R_I_9(2NSL) / Model_61(2NSL/A) = [6.1]	Download	915.41	14.35	MIVEKEEKGEEMKPVISIIMGSKSDWATMQKTAEVLDRFGVAYEKKVVSAHRTPDLMFKHAEEARSRGIKIIIAGAGGAAHLPGMVAAKTTLPVIGVPVKSRALSGVDSLYSIVQMPGGVPVATMAIGEAGATNAALFALRLLSVEDKSIADALANFAEEQGKIAEESSNELI
Complex: NIA_A_2(2NSH) / Model_63(2NSH/A) = [5.7]	Download	867.33	10.00	MIVEKEEKGEEMKPVISIIMGSKSDWATMQKTAEVLDRFGVAYEKKVVSAHRTPDLMFKHAEEARSRGIKIIIAGAGGAAHLPGMVAAKTTLPVIGVPVKSRALSGVDSLYSIVQMPGGVPVATMAIGEAGATNAALFALRLLSVEDKSIADALANFAEEQGKIAEESSNELI
Complex: AIR_A_3(5CLJ) / Model_37(5CLJ/A) = [4.4]	Download	994.00	14.35	MIVEKEEKGEEMKPVISIIMGSKSDWATMQKTAEVLDRFGVAYEKKVVSAHRTPDLMFKHAEEARSRGIKIIIAGAGGAAHLPGMVAAKTTLPVIGVPVKSRALSGVDSLYSIVQMPGGVPVATMAIGEAGATNAALFALRLLSVEDKSIADALANFAEEQGKIAEESSNELI
Complex: CIT_B_3(2FW6) / Model_41(2FW6/B) = [3.7]	Download	336.42	13.86	MIVEKEEKGEEMKPVISIIMGSKSDWATMQKTAEVLDRFGVAYEKKVVSAHRTPDLMFKHAEEARSRGIKIIIAGAGGAAHLPGMVAAKTTLPVIGVPVKSRALSGVDSLYSIVQMPGGVPVATMAIGEAGATNAALFALRLLSVEDKSIADALANFAEEQGKIAEESSNELI
Complex: EDO_B_10(4Z7J) / Model_33(4Z7J/B) = [3.5]	Download	412.84	15.20	MIVEKEEKGEEMKPVISIIMGSKSDWATMQKTAEVLDRFGVAYEKKVVSAHRTPDLMFKHAEEARSRGIKIIIAGAGGAAHLPGMVAAKTTLPVIGVPVKSRALSGVDSLYSIVQMPGGVPVATMAIGEAGATNAALFALRLLSVEDKSIADALANFAEEQGKIAEESSNELI
Consensus [pKd Mean = 4.68]	-	705 (s=273)	13 (s=1)	MIVEKEEKGEEMKPVISIIMGSKSDWATMQKTAEVLDRFGVAYEKKVVSAHRTPDLMFKHAEEARSRGIKIIIAGAGGAAHLPGMVAAKTTLPVIGVPVKSRALSGVDSLYSIVQMPGGVPVATMAIGEAGATNAALFALRLLSVEDKSIADALANFAEEQGKIAEESSNELI

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
MET	20	SD	1	6	1[O],
MET	20	CG	14	6	5[C], 9[O],
SER	22	OG	86	6	37[O], 37[C], 4[P], 8[N],
LYS	23	CG	7	6	6[O], 1[P],
LYS	23	CE	3	6	1[P], 2[O],
LYS	23	CD	3	6	3[O],
LYS	23	NZ	1	6	1[O],
SER	24	OG	66	6	33[O], 26[C], 4[P], 3[N],
ASP	25	OD1	83	6	4[P], 9[N], 33[O], 37[C],
ASP	25	CG	81	6	31[O], 37[C], 4[P], 9[N],
ASP	25	OD2	90	6	38[C], 38[O], 10[N], 4[P],
THR	28	OG1	4	6	4[O],
MET	29	CG	3	6	3[O],
VAL	47	CG1	18	6	3[N], 9[O], 6[C],
VAL	48	CG1	3	6	3[O],
SER	49	OG	68	6	30[O], 28[C], 10[N],
HIS	51	CD2	39	6	12[O], 17[C], 10[N],
HIS	51	CE1	30	6	5[N], 11[O], 14[C],
HIS	51	NE2	23	6	6[N], 10[C], 7[O],
HIS	51	ND1	44	6	15[O], 20[C], 9[N],
HIS	51	CG	44	6	14[O], 20[C], 10[N],
ARG	52	CZ	87	6	10[N], 4[P], 37[C], 36[O],
ARG	52	CG	58	6	21[C], 25[O], 8[N], 4[P],
ARG	52	CD	71	6	29[O], 30[C], 4[P], 8[N],
ARG	52	NE	80	6	31[O], 36[C], 4[P], 9[N],
THR	53	OG1	8	6	3[N], 5[O],
THR	53	CG2	2	6	1[N], 1[O],
PRO	54	CD	2	6	2[O],
MET	57	SD	3	6	1[N], 2[O],
MET	57	CG	3	6	3[O],
MET	57	CE	2	6	2[O],
HIS	81	ND1	26	6	11[C], 8[O], 7[N],
HIS	81	CD2	21	6	7[O], 10[C], 4[N],
HIS	81	CG	27	6	8[N], 8[O], 11[C],
HIS	81	NE2	19	6	9[C], 6[O], 4[N],
HIS	81	CE1	21	6	8[O], 9[C], 4[N],
LEU	82	CD2	53	6	26[C], 17[O], 10[N],
LEU	82	CG	40	6	10[N], 15[C], 15[O],
LEU	82	CD1	28	6	7[N], 13[C], 8[O],
PRO	83	CD	23	6	4[N], 9[C], 10[O],
PRO	83	CG	12	6	3[C], 6[O], 3[N],
MET	85	CG	7	6	1[C], 5[O], 1[N],
VAL	99	CG2	37	6	3[N], 21[C], 13[O],
VAL	99	CG1	41	6	24[C], 17[O],
SER	101	OG	4	6	1[C], 3[O],
SER	109	OG	33	6	11[O], 19[C], 3[N],
SER	112	OG	4	6	2[O], 2[N],
ILE	113	CG1	5	6	3[O], 2[N],
ILE	113	CD1	5	6	2[N], 1[C], 2[O],
Total = 49


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