Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: PGZ_A_3(3ZXE) / Model_14(3ZXE/A) = [4.2]	Download	1318.01	-7.56	MSNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF
Complex: LSE_B_6(3WLU) / Model_46(3WLU/B) = [4.2]	Download	946.07	-13.73	MSNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF
Complex: 50G_A_3(4UW3) / Model_1(4UW3/A) = [4.1]	Download	1047.08	-15.79	MSNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF
Complex: LBT_A_2(3I8T) / Model_15(3I8T/A) = [4.0]	Download	870.05	-16.71	MSNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF
Complex: 5GO_A_5(5DUW) / Model_39(5DUW/A) = [3.8]	Download	1126.37	-15.79	MSNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF
Consensus [pKd Mean = 4.06]	-	1061 (s=155)	-13 (s=3)	MSNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PRO	5	CG	1	7	1[C],
PRO	5	CD	1	7	1[C],
ARG	32	NE	77	7	1[P], 37[O], 2[S], 4[N], 33[C],
ARG	32	CG	25	7	8[C], 2[N], 15[O],
ARG	32	CD	83	7	4[N], 2[S], 36[C], 1[P], 40[O],
ARG	32	CZ	116	7	4[N], 2[S], 62[C], 1[P], 47[O],
HIS	34	CE1	37	7	18[C], 1[S], 1[N], 17[O],
HIS	34	NE2	32	7	15[O], 1[N], 1[S], 15[C],
HIS	34	ND1	38	7	18[C], 1[S], 1[N], 18[O],
HIS	34	CG	39	7	1[S], 1[N], 20[C], 17[O],
HIS	34	CD2	34	7	15[C], 1[S], 1[N], 17[O],
ASN	36	OD1	31	7	15[O], 14[C], 1[N], 1[S],
ASN	36	ND2	21	7	9[O], 10[C], 1[N], 1[S],
ASN	36	CG	8	7	1[S], 5[C], 2[O],
HIS	50	CG	79	7	31[O], 46[C], 1[N], 1[S],
HIS	50	CE1	95	7	50[C], 1[S], 3[N], 41[O],
HIS	50	NE2	106	7	49[O], 1[P], 51[C], 2[S], 3[N],
HIS	50	ND1	82	7	1[S], 1[N], 49[C], 31[O],
HIS	50	CD2	97	7	47[C], 1[S], 3[N], 46[O],
ASN	52	ND2	73	7	44[C], 1[S], 2[N], 26[O],
ASN	52	OD1	116	7	49[O], 1[P], 60[C], 4[N], 2[S],
ASN	52	CG	101	7	47[C], 1[S], 4[N], 49[O],
ARG	54	NE	129	7	71[C], 4[N], 2[S], 51[O], 1[P],
ARG	54	CG	41	7	16[C], 3[N], 22[O],
ARG	54	CD	113	7	44[O], 4[N], 1[S], 64[C],
ARG	54	CZ	155	7	64[O], 1[P], 83[C], 2[S], 5[N],
ASP	56	OD1	5	7	2[N], 1[C], 2[O],
ASP	56	OD2	12	7	5[O], 1[N], 6[C],
ASP	56	CG	5	7	3[C], 2[O],
THR	57	OG1	26	7	6[N], 15[C], 5[O],
THR	57	CG2	42	7	22[C], 8[N], 12[O],
SER	58	OG	2	7	2[C],
GLU	59	OE2	48	7	17[O], 6[N], 25[C],
GLU	59	CG	12	7	5[C], 3[N], 4[O],
GLU	59	CD	30	7	11[O], 5[N], 14[C],
GLU	59	OE1	28	7	14[C], 6[N], 8[O],
VAL	61	CG1	104	7	41[O], 4[N], 1[S], 58[C],
VAL	61	CG2	92	7	36[O], 3[N], 1[S], 52[C],
ASN	63	CG	60	7	26[O], 34[C],
ASN	63	ND2	104	7	39[O], 63[C], 1[N], 1[S],
ASN	63	OD1	35	7	21[C], 14[O],
LYS	65	CD	26	7	19[C], 1[N], 1[S], 5[O],
LYS	65	CG	2	7	2[O],
LYS	65	CE	9	7	4[O], 1[S], 4[C],
LYS	65	NZ	19	7	6[O], 1[N], 1[S], 11[C],
SER	69	OG	1	7	1[O],
TRP	70	CE2	117	7	3[N], 2[S], 61[C], 1[P], 50[O],
TRP	70	NE1	127	7	2[S], 3[N], 66[C], 1[P], 54[O],
TRP	70	CD1	130	7	66[C], 3[N], 2[S], 57[O], 1[P],
TRP	70	CZ3	87	7	46[C], 1[S], 1[N], 39[O],
TRP	70	CD2	115	7	49[O], 1[P], 60[C], 2[S], 3[N],
TRP	70	CG	120	7	52[O], 3[N], 2[S], 63[C],
TRP	70	CZ2	109	7	2[S], 3[N], 53[C], 1[P], 50[O],
TRP	70	CE3	99	7	46[O], 2[N], 2[S], 49[C],
GLU	73	OE2	154	7	82[C], 8[N], 1[S], 61[O], 1[P],
GLU	73	CD	145	7	54[O], 8[N], 1[S], 82[C],
GLU	73	OE1	148	7	1[S], 8[N], 84[C], 55[O],
GLU	73	CG	132	7	49[O], 76[C], 6[N], 1[S],
ARG	75	CD	22	7	1[N], 11[C], 10[O],
ARG	75	CG	13	7	10[O], 3[C],
ARG	75	CZ	71	7	28[O], 34[C], 9[N],
ARG	75	NE	46	7	4[N], 22[C], 20[O],
GLU	123	OE2	4	7	4[C],
GLU	123	CD	2	7	2[C],
Total = 64


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