Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C6_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 C6_S1
Complex: PXP_Q_17(1HO4) / Model_4(1HO4/A) = [4.7]	Download	479.27	-6.17	MAALLGVNIDHVATLRQARGTAYPDPVEAALICEQAGAEGITLHLREDRRHIQDDDVRRMRPLLKTRMNLEMAVTDEMVEFAKEIQPQHVCFVPERRQEVTTEGGLDVVGNFEKVKAATQALAAIGCDVSLFIDADFAQIDAAIACGAPTIELHTGAYTDATTEQEQQEELARIVKGVEYAASKGLVVNAGHGLNLKNIAPIAAIPQIHALNIGHSIIAESVFVGLVQAVKDMKTAIQAAG
Complex: G3P_Q_17(1IXO) / Model_27(1IXO/C) = [3.7]	Download	519.99	-15.42	MAALLGVNIDHVATLRQARGTAYPDPVEAALICEQAGAEGITLHLREDRRHIQDDDVRRMRPLLKTRMNLEMAVTDEMVEFAKEIQPQHVCFVPERRQEVTTEGGLDVVGNFEKVKAATQALAAIGCDVSLFIDADFAQIDAAIACGAPTIELHTGAYTDATTEQEQQEELARIVKGVEYAASKGLVVNAGHGLNLKNIAPIAAIPQIHALNIGHSIIAESVFVGLVQAVKDMKTAIQAAG
Complex: DXP_K_11(1IXN) / Model_31(1IXN/B) = [3.1]	Download	496.32	-9.30	MAALLGVNIDHVATLRQARGTAYPDPVEAALICEQAGAEGITLHLREDRRHIQDDDVRRMRPLLKTRMNLEMAVTDEMVEFAKEIQPQHVCFVPERRQEVTTEGGLDVVGNFEKVKAATQALAAIGCDVSLFIDADFAQIDAAIACGAPTIELHTGAYTDATTEQEQQEELARIVKGVEYAASKGLVVNAGHGLNLKNIAPIAAIPQIHALNIGHSIIAESVFVGLVQAVKDMKTAIQAAG
Consensus [pKd Mean = 3.83]	-	498 (s=16)	-10 (s=3)	MAALLGVNIDHVATLRQARGTAYPDPVEAALICEQAGAEGITLHLREDRRHIQDDDVRRMRPLLKTRMNLEMAVTDEMVEFAKEIQPQHVCFVPERRQEVTTEGGLDVVGNFEKVKAATQALAAIGCDVSLFIDADFAQIDAAIACGAPTIELHTGAYTDATTEQEQQEELARIVKGVEYAASKGLVVNAGHGLNLKNIAPIAAIPQIHALNIGHSIIAESVFVGLVQAVKDMKTAIQAAG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	8	ND2	39	3	19[O], 3[P], 1[N], 16[C],
ASN	8	CG	38	3	3[P], 19[O], 1[N], 15[C],
ASN	8	OD1	36	3	1[N], 14[C], 18[O], 3[P],
ASP	10	OD2	35	3	3[P], 17[O], 14[C], 1[N],
ASP	10	CG	29	3	16[O], 2[P], 11[C],
ASP	10	OD1	27	3	11[C], 2[P], 14[O],
HIS	11	CG	17	3	3[P], 10[O], 4[C],
HIS	11	CD2	25	3	7[C], 3[P], 15[O],
HIS	11	NE2	28	3	9[C], 3[P], 16[O],
HIS	11	ND1	19	3	11[O], 3[P], 5[C],
HIS	11	CE1	25	3	15[O], 3[P], 7[C],
THR	14	OG1	4	3	1[P], 3[O],
THR	14	CG2	11	3	1[C], 8[O], 2[P],
THR	42	CG2	24	3	1[N], 15[C], 8[O],
THR	42	OG1	7	3	1[O], 1[N], 5[C],
HIS	44	CD2	27	3	2[P], 13[O], 12[C],
HIS	44	CG	31	3	14[C], 2[P], 15[O],
HIS	44	CE1	31	3	14[C], 2[P], 15[O],
HIS	44	ND1	34	3	1[N], 16[C], 2[P], 15[O],
HIS	44	NE2	28	3	13[C], 13[O], 2[P],
ARG	46	CD	17	3	5[C], 2[P], 10[O],
ARG	46	NE	21	3	6[C], 13[O], 2[P],
ARG	46	CZ	25	3	2[P], 14[O], 9[C],
ARG	46	CG	16	3	2[P], 10[O], 4[C],
ASP	48	OD1	2	3	2[O],
ARG	50	CZ	8	3	2[P], 6[O],
ARG	50	NE	9	3	2[P], 7[O],
ARG	50	CD	10	3	2[P], 8[O],
ARG	50	CG	8	3	2[P], 6[O],
HIS	51	CG	14	3	3[C], 2[P], 9[O],
HIS	51	CE1	19	3	6[C], 2[P], 11[O],
HIS	51	ND1	15	3	3[C], 10[O], 2[P],
HIS	51	NE2	19	3	6[C], 2[P], 11[O],
HIS	51	CD2	16	3	4[C], 10[O], 2[P],
ILE	52	CG1	3	3	3[O],
ASN	69	ND2	10	3	3[O], 6[C], 1[N],
ASN	69	CG	3	3	1[N], 2[C],
ASN	69	OD1	3	3	2[C], 1[N],
GLU	71	CD	30	3	11[O], 2[P], 1[N], 16[C],
GLU	71	OE1	37	3	1[N], 16[C], 3[P], 17[O],
GLU	71	CG	26	3	16[C], 1[N], 9[O],
GLU	71	OE2	31	3	2[P], 12[O], 16[C], 1[N],
CYS	91	SG	16	3	5[O], 1[N], 10[C],
VAL	93	CG2	21	3	12[C], 1[N], 8[O],
VAL	93	CG1	23	3	14[C], 1[N], 8[O],
PRO	94	CG	1	3	1[C],
PRO	94	CD	5	3	2[O], 3[C],
GLU	95	CD	1	3	1[O],
GLU	95	CG	1	3	1[O],
GLU	95	OE2	4	3	1[C], 3[O],
GLU	99	OE1	12	3	6[O], 1[P], 5[C],
GLU	99	CG	3	3	1[P], 2[O],
GLU	99	OE2	1	3	1[O],
GLU	99	CD	6	3	1[P], 3[O], 2[C],
VAL	100	CG1	1	3	1[O],
THR	101	OG1	28	3	13[O], 2[P], 1[N], 12[C],
THR	101	CG2	19	3	7[C], 2[P], 10[O],
THR	102	OG1	25	3	1[P], 10[O], 1[N], 13[C],
THR	102	CG2	20	3	6[O], 1[P], 1[N], 12[C],
SER	130	OG	1	3	1[C],
PHE	132	CE1	20	3	7[O], 1[N], 12[C],
PHE	132	CZ	24	3	8[O], 15[C], 1[N],
PHE	132	CE2	21	3	13[C], 1[N], 7[O],
PHE	132	CG	18	3	6[O], 11[C], 1[N],
PHE	132	CD2	19	3	6[O], 12[C], 1[N],
PHE	132	CD1	19	3	12[C], 1[N], 6[O],
GLU	152	CD	18	3	5[O], 12[C], 1[N],
GLU	152	OE2	16	3	4[O], 11[C], 1[N],
GLU	152	OE1	23	3	1[N], 14[C], 1[P], 7[O],
GLU	152	CG	13	3	8[C], 1[N], 4[O],
HIS	154	CD2	15	3	9[C], 1[N], 5[O],
HIS	154	CG	6	3	1[O], 4[C], 1[N],
HIS	154	CE1	2	3	2[C],
HIS	154	NE2	8	3	5[C], 3[O],
HIS	154	ND1	1	3	1[C],
THR	155	OG1	9	3	1[N], 4[C], 1[P], 3[O],
THR	159	CG2	1	3	1[O],
THR	159	OG1	3	3	2[O], 1[P],
HIS	192	ND1	37	3	3[P], 17[O], 1[N], 16[C],
HIS	192	CE1	38	3	19[O], 3[P], 1[N], 15[C],
HIS	192	CD2	34	3	2[P], 15[O], 1[N], 16[C],
HIS	192	CG	34	3	1[N], 16[C], 15[O], 2[P],
HIS	192	NE2	38	3	3[P], 18[O], 16[C], 1[N],
LEU	194	CD2	2	3	2[O],
LEU	194	CD1	8	3	3[O], 1[P], 3[C], 1[N],
LEU	194	CG	7	3	1[P], 3[O], 3[C],
ASN	195	OD1	4	3	3[O], 1[P],
ASN	195	CG	2	3	2[O],
ASN	195	ND2	2	3	2[O],
ASN	212	OD1	9	3	1[O], 1[N], 7[C],
ASN	212	ND2	10	3	2[O], 7[C], 1[N],
ASN	212	CG	12	3	4[O], 7[C], 1[N],
ILE	213	CD1	3	3	1[C], 1[P], 1[O],
ILE	213	CG1	8	3	3[C], 4[O], 1[P],
ILE	213	CG2	8	3	3[C], 4[O], 1[P],
HIS	215	CG	14	3	2[C], 3[P], 9[O],
HIS	215	NE2	5	3	1[P], 4[O],
HIS	215	CD2	10	3	2[P], 8[O],
HIS	215	ND1	11	3	1[C], 8[O], 2[P],
HIS	215	CE1	7	3	1[P], 6[O],
SER	216	OG	5	3	1[P], 4[O],
ILE	217	CG1	1	3	1[O],
ILE	217	CD1	1	3	1[O],
ILE	218	CG1	2	3	2[O],
MET	233	CE	1	3	1[O],
Total = 105


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