Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C10_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 C10_S1
Complex: PAO_D_4(1OTH) / Model_14(1OTH/A) = [7.4]	Download	477.55	20.95	MALRHFLTLRDLSTLELNRILERASELKKMQQSNKVYQPFVGKVLGMIFEKSSTRTRISFEAGINQFGGSAIFLSPRDTQLGRGEPIEDSARVISSMLDIVMIRTFGHDIVERFASYSKVPVINGLTDDHHPCQLLADLQTYIEYRGSIEGKTVAWIGDGNNMCNSYIEAAHMMGFKLKIASPKGYEPKPEFLAEFGHCVELFDNAEDAAVNADLIVTDVWASMGQEEEQKLREKAFADFQVNEKLMGLAHPDCLFMHCLPAHRGEEISETMLDHKNAVVWDEAENRLHAQKALMEFLLNENLKKA
Complex: PSQ_D_4(1DUV) / Model_20(1DUV/G) = [6.9]	Download	457.92	19.96	MALRHFLTLRDLSTLELNRILERASELKKMQQSNKVYQPFVGKVLGMIFEKSSTRTRISFEAGINQFGGSAIFLSPRDTQLGRGEPIEDSARVISSMLDIVMIRTFGHDIVERFASYSKVPVINGLTDDHHPCQLLADLQTYIEYRGSIEGKTVAWIGDGNNMCNSYIEAAHMMGFKLKIASPKGYEPKPEFLAEFGHCVELFDNAEDAAVNADLIVTDVWASMGQEEEQKLREKAFADFQVNEKLMGLAHPDCLFMHCLPAHRGEEISETMLDHKNAVVWDEAENRLHAQKALMEFLLNENLKKA
Complex: PUW_B_9(4A8H) / Model_47(4A8H/B) = [6.5]	Download	405.13	17.53	MALRHFLTLRDLSTLELNRILERASELKKMQQSNKVYQPFVGKVLGMIFEKSSTRTRISFEAGINQFGGSAIFLSPRDTQLGRGEPIEDSARVISSMLDIVMIRTFGHDIVERFASYSKVPVINGLTDDHHPCQLLADLQTYIEYRGSIEGKTVAWIGDGNNMCNSYIEAAHMMGFKLKIASPKGYEPKPEFLAEFGHCVELFDNAEDAAVNADLIVTDVWASMGQEEEQKLREKAFADFQVNEKLMGLAHPDCLFMHCLPAHRGEEISETMLDHKNAVVWDEAENRLHAQKALMEFLLNENLKKA
Complex: CP_G_7(1C9Y) / Model_15(1C9Y/A) = [4.8]	Download	221.21	21.57	MALRHFLTLRDLSTLELNRILERASELKKMQQSNKVYQPFVGKVLGMIFEKSSTRTRISFEAGINQFGGSAIFLSPRDTQLGRGEPIEDSARVISSMLDIVMIRTFGHDIVERFASYSKVPVINGLTDDHHPCQLLADLQTYIEYRGSIEGKTVAWIGDGNNMCNSYIEAAHMMGFKLKIASPKGYEPKPEFLAEFGHCVELFDNAEDAAVNADLIVTDVWASMGQEEEQKLREKAFADFQVNEKLMGLAHPDCLFMHCLPAHRGEEISETMLDHKNAVVWDEAENRLHAQKALMEFLLNENLKKA
Complex: CIR_C_16(4JQO) / Model_64(4JQO/C) = [3.7]	Download	424.05	22.19	MALRHFLTLRDLSTLELNRILERASELKKMQQSNKVYQPFVGKVLGMIFEKSSTRTRISFEAGINQFGGSAIFLSPRDTQLGRGEPIEDSARVISSMLDIVMIRTFGHDIVERFASYSKVPVINGLTDDHHPCQLLADLQTYIEYRGSIEGKTVAWIGDGNNMCNSYIEAAHMMGFKLKIASPKGYEPKPEFLAEFGHCVELFDNAEDAAVNADLIVTDVWASMGQEEEQKLREKAFADFQVNEKLMGLAHPDCLFMHCLPAHRGEEISETMLDHKNAVVWDEAENRLHAQKALMEFLLNENLKKA
Consensus [pKd Mean = 5.86]	-	397 (s=91)	20 (s=1)	MALRHFLTLRDLSTLELNRILERASELKKMQQSNKVYQPFVGKVLGMIFEKSSTRTRISFEAGINQFGGSAIFLSPRDTQLGRGEPIEDSARVISSMLDIVMIRTFGHDIVERFASYSKVPVINGLTDDHHPCQLLADLQTYIEYRGSIEGKTVAWIGDGNNMCNSYIEAAHMMGFKLKIASPKGYEPKPEFLAEFGHCVELFDNAEDAAVNADLIVTDVWASMGQEEEQKLREKAFADFQVNEKLMGLAHPDCLFMHCLPAHRGEEISETMLDHKNAVVWDEAENRLHAQKALMEFLLNENLKKA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	49	CE2	4	5	4[O],
LYS	51	CD	2	5	2[O],
LYS	51	CE	1	5	1[O],
LYS	51	NZ	3	5	3[O],
SER	52	C	16	5	1[S], 3[P], 12[O],
SER	52	O	16	5	1[S], 12[O], 3[P],
SER	52	OG	3	5	3[O],
SER	53	CA	20	5	1[S], 2[C], 3[P], 13[O], 1[N],
SER	53	O	15	5	1[S], 11[O], 3[P],
SER	53	C	18	5	1[S], 1[N], 13[O], 3[P],
SER	53	CB	18	5	1[N], 13[O], 3[P], 1[S],
SER	53	N	16	5	3[P], 12[O], 1[S],
SER	53	OG	29	5	1[N], 18[O], 4[P], 5[C], 1[S],
THR	54	CA	18	5	1[N], 13[O], 3[P], 1[S],
THR	54	CG2	4	5	4[O],
THR	54	OG1	8	5	3[P], 4[O], 1[S],
THR	54	O	12	5	8[O], 3[P], 1[S],
THR	54	CB	17	5	1[S], 1[N], 12[O], 3[P],
THR	54	N	20	5	1[S], 1[N], 13[O], 3[P], 2[C],
THR	54	C	20	5	1[N], 13[O], 3[P], 2[C], 1[S],
ARG	55	N	27	5	5[C], 4[P], 15[O], 2[N], 1[S],
ARG	55	O	11	5	8[O], 3[P],
ARG	55	NE	38	5	1[S], 8[N], 18[O], 4[P], 7[C],
ARG	55	C	21	5	1[S], 4[P], 3[C], 12[O], 1[N],
ARG	55	CZ	31	5	1[S], 6[C], 4[P], 7[N], 13[O],
ARG	55	CG	27	5	4[P], 6[C], 12[O], 4[N], 1[S],
ARG	55	CB	33	5	1[S], 18[O], 4[N], 6[C], 4[P],
ARG	55	CD	34	5	7[N], 16[O], 6[C], 4[P], 1[S],
ARG	55	CA	27	5	1[S], 4[P], 4[C], 3[N], 15[O],
THR	56	C	4	5	4[O],
THR	56	CB	30	5	1[N], 18[O], 6[C], 4[P], 1[S],
THR	56	OG1	39	5	1[S], 8[N], 18[O], 8[C], 4[P],
THR	56	N	33	5	1[S], 4[P], 6[C], 4[N], 18[O],
THR	56	O	4	5	4[O],
THR	56	CA	24	5	1[N], 14[O], 4[P], 4[C], 1[S],
THR	56	CG2	9	5	9[O],
ARG	57	N	9	5	1[S], 3[P], 5[O],
ARG	57	CB	3	5	3[O],
ARG	57	CA	4	5	4[O],
ARG	104	NE	22	5	1[S], 1[N], 13[O], 4[P], 3[C],
ARG	104	CZ	42	5	1[S], 18[O], 5[N], 4[P], 14[C],
ARG	104	CD	8	5	8[O],
GLY	125	O	9	5	9[O],
LEU	126	CB	10	5	3[C], 7[O],
LEU	126	CD2	25	5	1[N], 7[O], 17[C],
LEU	126	CD1	42	5	6[N], 14[O], 1[P], 21[C],
LEU	126	CG	27	5	1[N], 8[O], 18[C],
THR	127	O	3	5	3[O],
HIS	131	ND1	13	5	1[P], 7[C], 5[O],
HIS	131	CB	3	5	3[C],
HIS	131	CE1	25	5	10[C], 1[P], 7[N], 7[O],
HIS	131	CD2	34	5	1[P], 20[C], 6[O], 7[N],
HIS	131	CG	23	5	12[C], 1[P], 5[O], 5[N],
HIS	131	NE2	42	5	8[N], 12[O], 4[P], 18[C],
CYS	133	SG	1	5	1[O],
GLN	134	CG	15	5	4[N], 5[O], 6[C],
GLN	134	CD	22	5	1[P], 9[C], 7[N], 5[O],
GLN	134	CB	11	5	3[C], 5[O], 3[N],
GLN	134	OE1	17	5	5[C], 1[P], 6[N], 5[O],
GLN	134	CA	1	5	1[N],
GLN	134	NE2	17	5	9[C], 5[N], 3[O],
ASN	161	OD1	5	5	4[N], 1[C],
ASN	161	ND2	16	5	9[C], 4[N], 3[O],
ASN	161	CB	9	5	4[N], 2[O], 3[C],
ASN	161	C	4	5	4[N],
ASN	161	CG	9	5	5[C], 4[N],
ASN	161	CA	4	5	4[N],
ASN	162	CB	11	5	3[O], 4[N], 4[C],
ASN	162	ND2	27	5	17[C], 4[N], 6[O],
ASN	162	OD1	28	5	6[O], 4[N], 18[C],
ASN	162	CG	24	5	6[O], 4[N], 14[C],
ASN	162	N	6	5	2[O], 4[N],
ASN	162	C	2	5	2[N],
ASN	162	CA	3	5	3[N],
MET	163	CB	13	5	4[N], 9[C],
MET	163	CG	21	5	15[C], 6[N],
MET	163	N	8	5	4[C], 4[N],
MET	163	CE	10	5	6[C], 3[N], 1[O],
MET	163	CA	5	5	1[C], 4[N],
MET	163	SD	26	5	2[O], 8[N], 16[C],
ASP	219	CG	23	5	18[C], 4[N], 1[O],
ASP	219	CB	11	5	7[C], 4[N],
ASP	219	OD2	28	5	6[O], 4[N], 18[C],
ASP	219	OD1	27	5	18[C], 6[N], 3[O],
VAL	220	CB	6	5	1[O], 2[N], 3[C],
VAL	220	O	6	5	2[C], 4[N],
VAL	220	CA	1	5	1[N],
VAL	220	C	1	5	1[N],
VAL	220	N	7	5	3[C], 4[N],
VAL	220	CG2	14	5	3[N], 2[O], 9[C],
VAL	220	CG1	8	5	5[C], 1[N], 2[O],
ALA	222	C	4	5	3[O], 1[C],
ALA	222	O	6	5	3[O], 3[C],
SER	223	N	15	5	6[C], 3[N], 6[O],
SER	223	OG	18	5	9[C], 3[N], 6[O],
SER	223	CA	15	5	6[C], 3[N], 6[O],
SER	223	CB	18	5	9[C], 3[N], 6[O],
SER	223	C	15	5	6[C], 3[N], 6[O],
SER	223	O	9	5	6[O], 3[C],
MET	224	N	15	5	6[O], 3[N], 6[C],
MET	224	CA	9	5	3[C], 6[O],
MET	224	SD	15	5	6[C], 9[O],
MET	224	C	9	5	3[C], 6[O],
MET	224	CG	13	5	6[O], 7[C],
MET	224	CB	10	5	4[C], 6[O],
MET	224	O	9	5	6[O], 3[C],
MET	224	CE	31	5	1[S], 16[C], 2[P], 3[N], 9[O],
CYS	259	N	3	5	3[N],
CYS	259	CB	32	5	6[O], 7[N], 18[C], 1[P],
CYS	259	SG	36	5	1[P], 21[C], 11[N], 3[O],
CYS	259	C	26	5	8[N], 5[O], 12[C], 1[P],
CYS	259	CA	17	5	9[C], 1[P], 7[N],
CYS	259	O	32	5	4[P], 12[C], 8[N], 8[O],
LEU	260	C	44	5	8[N], 14[O], 4[P], 17[C], 1[S],
LEU	260	CG	2	5	2[N],
LEU	260	O	52	5	8[N], 17[O], 4[P], 22[C], 1[S],
LEU	260	N	22	5	1[P], 12[C], 1[O], 8[N],
LEU	260	CB	14	5	1[P], 4[C], 7[N], 2[O],
LEU	260	CA	18	5	8[C], 1[P], 8[N], 1[O],
PRO	261	CB	4	5	4[O],
PRO	261	CD	42	5	4[P], 18[C], 8[N], 11[O], 1[S],
PRO	261	CG	23	5	3[P], 5[C], 5[N], 9[O], 1[S],
PRO	261	CA	5	5	3[N], 2[O],
PRO	261	N	36	5	4[P], 14[C], 8[N], 9[O], 1[S],
ARG	287	CZ	25	5	6[C], 3[P], 10[O], 6[N],
ARG	287	NE	14	5	5[C], 1[P], 5[O], 3[N],
ARG	287	CD	11	5	5[O], 3[N], 3[C],
ARG	287	CG	5	5	2[C], 3[N],
Total = 128


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